Molecule SMILES: CCN1C2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.48226, 1.3038, 1.11488
Dipole moment mu (Debye): 2.2873
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1218.4795
Zero-point vibrational energy (Hartree): 0.168954
Internal energy at 0 K (Hartree): -403.129463
Internal energy at 298.15 K (Hartree): -403.120091
Enthalpy at 298.15 K (Hartree): -403.119147
Free energy at 298.15 K (Hartree): -403.163812
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -1914.288995544
Atomization energy at 298.15 K (kcal/mol): -1926.1834286391
Atomization enthalpy at 298.15 K (kcal/mol): -1937.445332662
Atomization free energy at 298.15 K (kcal/mol): -1779.594816203