Molecule SMILES: CC12CC3C(NC1=O)C23
Rotational constants A, B, C (GHz): 2.53261, 2.03666, 1.44872
Dipole moment mu (Debye): 3.6434
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 940.6034
Zero-point vibrational energy (Hartree): 0.149294
Internal energy at 0 K (Hartree): -401.963003
Internal energy at 298.15 K (Hartree): -401.955613
Enthalpy at 298.15 K (Hartree): -401.954669
Free energy at 298.15 K (Hartree): -401.994362
Heat capacity at 298.15 K (cal/mol K): 29.951
Atomization energy at 0 K (kcal/mol): -1810.1764673181
Atomization energy at 298.15 K (kcal/mol): -1821.5375177631
Atomization enthalpy at 298.15 K (kcal/mol): -1831.613429776
Atomization free energy at 298.15 K (kcal/mol): -1686.9769978391