Molecule SMILES: CC1C2COC(=O)C12N
Rotational constants A, B, C (GHz): 2.02808, 1.81596, 1.4673
Dipole moment mu (Debye): 3.2381
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1010.2533
Zero-point vibrational energy (Hartree): 0.148743
Internal energy at 0 K (Hartree): -439.115797
Internal energy at 298.15 K (Hartree): -439.107381
Enthalpy at 298.15 K (Hartree): -439.106437
Free energy at 298.15 K (Hartree): -439.148441
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1769.3802247011
Atomization energy at 298.15 K (kcal/mol): -1780.096823403
Atomization enthalpy at 298.15 K (kcal/mol): -1790.1727354161
Atomization free energy at 298.15 K (kcal/mol): -1646.731080615