Molecule SMILES: CC12CC(CNC1=O)O2
Rotational constants A, B, C (GHz): 2.40878, 2.04369, 1.34356
Dipole moment mu (Debye): 3.6504
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 975.9798
Zero-point vibrational energy (Hartree): 0.14916
Internal energy at 0 K (Hartree): -439.114941
Internal energy at 298.15 K (Hartree): -439.107174
Enthalpy at 298.15 K (Hartree): -439.10623
Free energy at 298.15 K (Hartree): -439.146892
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1768.843076997
Atomization energy at 298.15 K (kcal/mol): -1779.9669290401
Atomization enthalpy at 298.15 K (kcal/mol): -1790.042841053
Atomization free energy at 298.15 K (kcal/mol): -1645.759069174