Molecule SMILES: O=C1C=CCN2CC1C2
Rotational constants A, B, C (GHz): 2.71839, 1.77621, 1.28908
Dipole moment mu (Debye): 2.6733
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 995.3743
Zero-point vibrational energy (Hartree): 0.150431
Internal energy at 0 K (Hartree): -401.942944
Internal energy at 298.15 K (Hartree): -401.935853
Enthalpy at 298.15 K (Hartree): -401.934909
Free energy at 298.15 K (Hartree): -401.974326
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1797.5892642871
Atomization energy at 298.15 K (kcal/mol): -1809.1379399231
Atomization enthalpy at 298.15 K (kcal/mol): -1819.213851936
Atomization free energy at 298.15 K (kcal/mol): -1674.4042275151