Molecule SMILES: CC12CC(O)C1(N2)C=O
Rotational constants A, B, C (GHz): 1.96397, 1.71637, 1.12985
Dipole moment mu (Debye): 2.0517
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1126.5841
Zero-point vibrational energy (Hartree): 0.146136
Internal energy at 0 K (Hartree): -439.060895
Internal energy at 298.15 K (Hartree): -439.051956
Enthalpy at 298.15 K (Hartree): -439.051012
Free energy at 298.15 K (Hartree): -439.094472
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1734.9287255831
Atomization energy at 298.15 K (kcal/mol): -1745.317137078
Atomization enthalpy at 298.15 K (kcal/mol): -1755.3930490911
Atomization free energy at 298.15 K (kcal/mol): -1612.865047394