Molecule SMILES: O=C1CNC11C2CCC12
Rotational constants A, B, C (GHz): 2.99051, 1.54349, 1.22171
Dipole moment mu (Debye): 2.3924
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1052.7062
Zero-point vibrational energy (Hartree): 0.1482
Internal energy at 0 K (Hartree): -401.905692
Internal energy at 298.15 K (Hartree): -401.897933
Enthalpy at 298.15 K (Hartree): -401.896988
Free energy at 298.15 K (Hartree): -401.938144
Heat capacity at 298.15 K (cal/mol K): 29.946
Atomization energy at 0 K (kcal/mol): -1774.213299019
Atomization energy at 298.15 K (kcal/mol): -1785.3427986431
Atomization enthalpy at 298.15 K (kcal/mol): -1795.418083147
Atomization free energy at 298.15 K (kcal/mol): -1651.699696877