Molecule SMILES: CC1C=C2CC3N1C23C
Rotational constants A, B, C (GHz): 2.84939, 1.61192, 1.39408
Dipole moment mu (Debye): 0.6479
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1043.0311
Zero-point vibrational energy (Hartree): 0.17011
Internal energy at 0 K (Hartree): -365.899411
Internal energy at 298.15 K (Hartree): -365.891235
Enthalpy at 298.15 K (Hartree): -365.89029
Free energy at 298.15 K (Hartree): -365.931543
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -1906.605147839
Atomization energy at 298.15 K (kcal/mol): -1919.2507092071
Atomization enthalpy at 298.15 K (kcal/mol): -1930.511985721
Atomization free energy at 298.15 K (kcal/mol): -1770.7758047171