Molecule SMILES: OCC12NC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.69877, 1.53408, 1.24262
Dipole moment mu (Debye): 1.6178
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1023.7083
Zero-point vibrational energy (Hartree): 0.124473
Internal energy at 0 K (Hartree): -437.844056
Internal energy at 298.15 K (Hartree): -437.836197
Enthalpy at 298.15 K (Hartree): -437.835253
Free energy at 298.15 K (Hartree): -437.876753
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1599.2029214461
Atomization energy at 298.15 K (kcal/mol): -1608.4919371731
Atomization enthalpy at 298.15 K (kcal/mol): -1617.381857176
Atomization free energy at 298.15 K (kcal/mol): -1489.9579971091