Molecule SMILES: N=COCC1CCC1=O
Rotational constants A, B, C (GHz): 3.36914, 0.98517, 0.8034
Dipole moment mu (Debye): 4.5426
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1406.9146
Zero-point vibrational energy (Hartree): 0.146393
Internal energy at 0 K (Hartree): -439.085743
Internal energy at 298.15 K (Hartree): -439.076603
Enthalpy at 298.15 K (Hartree): -439.075659
Free energy at 298.15 K (Hartree): -439.120978
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1750.521069215
Atomization energy at 298.15 K (kcal/mol): -1760.783351401
Atomization enthalpy at 298.15 K (kcal/mol): -1770.859263414
Atomization free energy at 298.15 K (kcal/mol): -1629.497800948