Molecule SMILES: CC12COCC1NC2=O
Rotational constants A, B, C (GHz): 2.3702, 1.67597, 1.4608
Dipole moment mu (Debye): 3.7496
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 996.0981
Zero-point vibrational energy (Hartree): 0.148774
Internal energy at 0 K (Hartree): -439.116662
Internal energy at 298.15 K (Hartree): -439.108646
Enthalpy at 298.15 K (Hartree): -439.107702
Free energy at 298.15 K (Hartree): -439.149012
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1769.9230199861
Atomization energy at 298.15 K (kcal/mol): -1780.890622288
Atomization enthalpy at 298.15 K (kcal/mol): -1790.966534301
Atomization free energy at 298.15 K (kcal/mol): -1647.0893882541