Molecule SMILES: N=C1OC(CC=C1)C=O
Rotational constants A, B, C (GHz): 3.33496, 1.22196, 0.91499
Dipole moment mu (Debye): 1.4138
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1206.1598
Zero-point vibrational energy (Hartree): 0.124199
Internal energy at 0 K (Hartree): -437.912905
Internal energy at 298.15 K (Hartree): -437.904882
Enthalpy at 298.15 K (Hartree): -437.903937
Free energy at 298.15 K (Hartree): -437.946201
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1642.4062885871
Atomization energy at 298.15 K (kcal/mol): -1651.592392838
Atomization enthalpy at 298.15 K (kcal/mol): -1660.481685332
Atomization free energy at 298.15 K (kcal/mol): -1533.537242141