Molecule SMILES: O=CC12CC1C1CN1C2
Rotational constants A, B, C (GHz): 3.55708, 1.35581, 1.15642
Dipole moment mu (Debye): 3.6622
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1075.72
Zero-point vibrational energy (Hartree): 0.148859
Internal energy at 0 K (Hartree): -401.92232
Internal energy at 298.15 K (Hartree): -401.914953
Enthalpy at 298.15 K (Hartree): -401.914008
Free energy at 298.15 K (Hartree): -401.954078
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1784.6475186711
Atomization energy at 298.15 K (kcal/mol): -1796.0230018231
Atomization enthalpy at 298.15 K (kcal/mol): -1806.098286327
Atomization free energy at 298.15 K (kcal/mol): -1661.6984252831