Molecule SMILES: CC1C(=O)CNC1=O
Rotational constants A, B, C (GHz): 3.1285, 2.09133, 1.31618
Dipole moment mu (Debye): 2.2819
Isotropic polarizability alpha (Bohr^3): 61.65
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 887.9761
Zero-point vibrational energy (Hartree): 0.11882
Internal energy at 0 K (Hartree): -399.867035
Internal energy at 298.15 K (Hartree): -399.859323
Enthalpy at 298.15 K (Hartree): -399.858379
Free energy at 298.15 K (Hartree): -399.899599
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1517.470501705
Atomization energy at 298.15 K (kcal/mol): -1525.962581002
Atomization enthalpy at 298.15 K (kcal/mol): -1534.260132509
Atomization free energy at 298.15 K (kcal/mol): -1417.269237076