Molecule SMILES: CC12C=CC3(C)C1CN23
Rotational constants A, B, C (GHz): 3.00576, 1.86419, 1.34924
Dipole moment mu (Debye): 1.5355
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1003.6135
Zero-point vibrational energy (Hartree): 0.170768
Internal energy at 0 K (Hartree): -365.939796
Internal energy at 298.15 K (Hartree): -365.931901
Enthalpy at 298.15 K (Hartree): -365.930957
Free energy at 298.15 K (Hartree): -365.971405
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1931.9470988041
Atomization energy at 298.15 K (kcal/mol): -1944.7689902011
Atomization enthalpy at 298.15 K (kcal/mol): -1956.030894224
Atomization free energy at 298.15 K (kcal/mol): -1795.7895684751