Molecule SMILES: CCC1N2CCC12C=O
Rotational constants A, B, C (GHz): 3.17555, 1.08553, 0.95095
Dipole moment mu (Debye): 3.2016
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1313.6903
Zero-point vibrational energy (Hartree): 0.170164
Internal energy at 0 K (Hartree): -403.117961
Internal energy at 298.15 K (Hartree): -403.108918
Enthalpy at 298.15 K (Hartree): -403.107974
Free energy at 298.15 K (Hartree): -403.152011
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1907.071387026
Atomization energy at 298.15 K (kcal/mol): -1919.1722705821
Atomization enthalpy at 298.15 K (kcal/mol): -1930.434174605
Atomization free energy at 298.15 K (kcal/mol): -1772.1895824941