Molecule SMILES: CC12CC(C1O)N2C=O
Rotational constants A, B, C (GHz): 3.06284, 1.28441, 1.06931
Dipole moment mu (Debye): 3.6837
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1149.6117
Zero-point vibrational energy (Hartree): 0.146168
Internal energy at 0 K (Hartree): -439.038254
Internal energy at 298.15 K (Hartree): -439.029583
Enthalpy at 298.15 K (Hartree): -439.028639
Free energy at 298.15 K (Hartree): -439.071352
Heat capacity at 298.15 K (cal/mol K): 32.621
Atomization energy at 0 K (kcal/mol): -1720.7212943141
Atomization energy at 298.15 K (kcal/mol): -1731.2778782211
Atomization enthalpy at 298.15 K (kcal/mol): -1741.353790234
Atomization free energy at 298.15 K (kcal/mol): -1598.3570393141