Molecule SMILES: CC1C2NC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.42432, 1.60331, 1.27974
Dipole moment mu (Debye): 4.1636
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1044.5973
Zero-point vibrational energy (Hartree): 0.148423
Internal energy at 0 K (Hartree): -439.091529
Internal energy at 298.15 K (Hartree): -439.083466
Enthalpy at 298.15 K (Hartree): -439.082522
Free energy at 298.15 K (Hartree): -439.123638
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1754.151836289
Atomization energy at 298.15 K (kcal/mol): -1765.089945668
Atomization enthalpy at 298.15 K (kcal/mol): -1775.165857681
Atomization free energy at 298.15 K (kcal/mol): -1631.1669748881