Molecule SMILES: NC(=O)C1C2OC1C=C2
Rotational constants A, B, C (GHz): 3.90133, 1.28308, 1.16673
Dipole moment mu (Debye): 2.6634
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1054.7035
Zero-point vibrational energy (Hartree): 0.125336
Internal energy at 0 K (Hartree): -437.865123
Internal energy at 298.15 K (Hartree): -437.857719
Enthalpy at 298.15 K (Hartree): -437.856774
Free energy at 298.15 K (Hartree): -437.897551
Heat capacity at 298.15 K (cal/mol K): 28.949
Atomization energy at 0 K (kcal/mol): -1612.422653549
Atomization energy at 298.15 K (kcal/mol): -1621.997185871
Atomization enthalpy at 298.15 K (kcal/mol): -1630.886478365
Atomization free energy at 298.15 K (kcal/mol): -1503.008929291