Molecule SMILES: CN1C2CCCC12CO
Rotational constants A, B, C (GHz): 2.51736, 1.34416, 1.17939
Dipole moment mu (Debye): 1.9824
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1186.1119
Zero-point vibrational energy (Hartree): 0.195
Internal energy at 0 K (Hartree): -404.328171
Internal energy at 298.15 K (Hartree): -404.318795
Enthalpy at 298.15 K (Hartree): -404.317851
Free energy at 298.15 K (Hartree): -404.362617
Heat capacity at 298.15 K (cal/mol K): 35.089
Atomization energy at 0 K (kcal/mol): -2038.637434002
Atomization energy at 298.15 K (kcal/mol): -2052.3064625491
Atomization enthalpy at 298.15 K (kcal/mol): -2064.754358582
Atomization free energy at 298.15 K (kcal/mol): -1890.633161262