Molecule SMILES: CC1CCC11NC1C=O
Rotational constants A, B, C (GHz): 2.70512, 1.08225, 1.02624
Dipole moment mu (Debye): 3.3895
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1291.8143
Zero-point vibrational energy (Hartree): 0.169673
Internal energy at 0 K (Hartree): -403.125894
Internal energy at 298.15 K (Hartree): -403.116718
Enthalpy at 298.15 K (Hartree): -403.115774
Free energy at 298.15 K (Hartree): -403.160469
Heat capacity at 298.15 K (cal/mol K): 33.905
Atomization energy at 0 K (kcal/mol): -1912.0494159231
Atomization energy at 298.15 K (kcal/mol): -1924.0668407821
Atomization enthalpy at 298.15 K (kcal/mol): -1935.328744805
Atomization free energy at 298.15 K (kcal/mol): -1777.497053616