Molecule SMILES: CC12CC=CC3C1CN23
Rotational constants A, B, C (GHz): 2.75502, 2.0292, 1.37151
Dipole moment mu (Debye): 1.6075
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 979.965
Zero-point vibrational energy (Hartree): 0.173189
Internal energy at 0 K (Hartree): -365.949645
Internal energy at 298.15 K (Hartree): -365.94237
Enthalpy at 298.15 K (Hartree): -365.941426
Free energy at 298.15 K (Hartree): -365.980913
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1938.127434945
Atomization energy at 298.15 K (kcal/mol): -1951.3383819221
Atomization enthalpy at 298.15 K (kcal/mol): -1962.600285945
Atomization free energy at 298.15 K (kcal/mol): -1801.7559240471