Molecule SMILES: NC(=O)C1OCCC=C1
Rotational constants A, B, C (GHz): 3.29425, 1.22151, 1.00083
Dipole moment mu (Debye): 3.4922
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1198.7532
Zero-point vibrational energy (Hartree): 0.148728
Internal energy at 0 K (Hartree): -439.127339
Internal energy at 298.15 K (Hartree): -439.118863
Enthalpy at 298.15 K (Hartree): -439.117919
Free energy at 298.15 K (Hartree): -439.16098
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1776.622933579
Atomization energy at 298.15 K (kcal/mol): -1787.301881741
Atomization enthalpy at 298.15 K (kcal/mol): -1797.377793754
Atomization free energy at 298.15 K (kcal/mol): -1654.599415966