Molecule SMILES: NC(=O)C1CC(O)C=C1
Rotational constants A, B, C (GHz): 2.9133, 1.35616, 1.1655
Dipole moment mu (Debye): 5.2496
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1102.0424
Zero-point vibrational energy (Hartree): 0.149067
Internal energy at 0 K (Hartree): -439.133223
Internal energy at 298.15 K (Hartree): -439.124761
Enthalpy at 298.15 K (Hartree): -439.123816
Free energy at 298.15 K (Hartree): -439.166448
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -1780.315196535
Atomization energy at 298.15 K (kcal/mol): -1791.002929823
Atomization enthalpy at 298.15 K (kcal/mol): -1801.078214327
Atomization free energy at 298.15 K (kcal/mol): -1658.0306351781