Molecule SMILES: CCC1CC11NCC1=O
Rotational constants A, B, C (GHz): 3.3143, 0.99443, 0.88987
Dipole moment mu (Debye): 2.472
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1395.221
Zero-point vibrational energy (Hartree): 0.169876
Internal energy at 0 K (Hartree): -403.133338
Internal energy at 298.15 K (Hartree): -403.124057
Enthalpy at 298.15 K (Hartree): -403.123112
Free energy at 298.15 K (Hartree): -403.168002
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1916.720592919
Atomization energy at 298.15 K (kcal/mol): -1928.6721293331
Atomization enthalpy at 298.15 K (kcal/mol): -1939.933405847
Atomization free energy at 298.15 K (kcal/mol): -1782.2240789131