Molecule SMILES: C1CN1C(=O)CCC=O
Rotational constants A, B, C (GHz): 4.58068, 0.68939, 0.63078
Dipole moment mu (Debye): 3.6649
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1725.2025
Zero-point vibrational energy (Hartree): 0.145227
Internal energy at 0 K (Hartree): -439.092267
Internal energy at 298.15 K (Hartree): -439.082669
Enthalpy at 298.15 K (Hartree): -439.081725
Free energy at 298.15 K (Hartree): -439.128729
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1754.6149379311
Atomization energy at 298.15 K (kcal/mol): -1764.589820995
Atomization enthalpy at 298.15 K (kcal/mol): -1774.665733008
Atomization free energy at 298.15 K (kcal/mol): -1634.3616232071