Molecule SMILES: CC12CC(=O)NC1C2O
Rotational constants A, B, C (GHz): 2.51658, 1.50596, 1.24143
Dipole moment mu (Debye): 3.5338
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1071.6719
Zero-point vibrational energy (Hartree): 0.147323
Internal energy at 0 K (Hartree): -439.114552
Internal energy at 298.15 K (Hartree): -439.105881
Enthalpy at 298.15 K (Hartree): -439.104937
Free energy at 298.15 K (Hartree): -439.147687
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1768.598975996
Atomization energy at 298.15 K (kcal/mol): -1779.1555599031
Atomization enthalpy at 298.15 K (kcal/mol): -1789.2314719161
Atomization free energy at 298.15 K (kcal/mol): -1646.2579388291