Molecule SMILES: CC12CCCN1C2C=O
Rotational constants A, B, C (GHz): 2.19885, 1.48349, 1.17127
Dipole moment mu (Debye): 3.4319
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1156.5775
Zero-point vibrational energy (Hartree): 0.171056
Internal energy at 0 K (Hartree): -403.145854
Internal energy at 298.15 K (Hartree): -403.137158
Enthalpy at 298.15 K (Hartree): -403.136214
Free energy at 298.15 K (Hartree): -403.179156
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1924.574495563
Atomization energy at 298.15 K (kcal/mol): -1936.8931247421
Atomization enthalpy at 298.15 K (kcal/mol): -1948.155028765
Atomization free energy at 298.15 K (kcal/mol): -1789.223314299