Molecule SMILES: O=CC1=CCN2CC12
Rotational constants A, B, C (GHz): 4.49186, 1.68066, 1.33048
Dipole moment mu (Debye): 3.1189
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 896.498
Zero-point vibrational energy (Hartree): 0.119771
Internal energy at 0 K (Hartree): -362.652075
Internal energy at 298.15 K (Hartree): -362.645458
Enthalpy at 298.15 K (Hartree): -362.644514
Free energy at 298.15 K (Hartree): -362.682976
Heat capacity at 298.15 K (cal/mol K): 25.029
Atomization energy at 0 K (kcal/mol): -1519.2570198281
Atomization energy at 298.15 K (kcal/mol): -1528.4368489891
Atomization enthalpy at 298.15 K (kcal/mol): -1536.734400496
Atomization free energy at 298.15 K (kcal/mol): -1418.268231404