Molecule SMILES: CC1C2NC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.90851, 1.46214, 1.23922
Dipole moment mu (Debye): 1.694
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1050.3602
Zero-point vibrational energy (Hartree): 0.148976
Internal energy at 0 K (Hartree): -439.070492
Internal energy at 298.15 K (Hartree): -439.062616
Enthalpy at 298.15 K (Hartree): -439.061672
Free energy at 298.15 K (Hartree): -439.102693
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1740.950929456
Atomization energy at 298.15 K (kcal/mol): -1752.006383018
Atomization enthalpy at 298.15 K (kcal/mol): -1762.082295031
Atomization free energy at 298.15 K (kcal/mol): -1618.023798883