Molecule SMILES: CN1CC11CCC1C=O
Rotational constants A, B, C (GHz): 2.55798, 1.30136, 1.12684
Dipole moment mu (Debye): 2.8926
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1190.3406
Zero-point vibrational energy (Hartree): 0.169317
Internal energy at 0 K (Hartree): -403.115041
Internal energy at 298.15 K (Hartree): -403.105858
Enthalpy at 298.15 K (Hartree): -403.104914
Free energy at 298.15 K (Hartree): -403.14966
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -1905.2390607461
Atomization energy at 298.15 K (kcal/mol): -1917.2520930421
Atomization enthalpy at 298.15 K (kcal/mol): -1928.513997065
Atomization free energy at 298.15 K (kcal/mol): -1770.714308835