Molecule SMILES: OCC1NC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.55996, 1.31685, 0.91636
Dipole moment mu (Debye): 4.4379
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1250.3989
Zero-point vibrational energy (Hartree): 0.148739
Internal energy at 0 K (Hartree): -439.127549
Internal energy at 298.15 K (Hartree): -439.118887
Enthalpy at 298.15 K (Hartree): -439.117943
Free energy at 298.15 K (Hartree): -439.161517
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1776.754710469
Atomization energy at 298.15 K (kcal/mol): -1787.316941957
Atomization enthalpy at 298.15 K (kcal/mol): -1797.3928539701
Atomization free energy at 298.15 K (kcal/mol): -1654.936388299