Molecule SMILES: NC(=O)C(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.27079, 1.33357, 0.9125
Dipole moment mu (Debye): 1.6109
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1273.161
Zero-point vibrational energy (Hartree): 0.14617
Internal energy at 0 K (Hartree): -439.115205
Internal energy at 298.15 K (Hartree): -439.105884
Enthalpy at 298.15 K (Hartree): -439.104939
Free energy at 298.15 K (Hartree): -439.15027
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1769.008739373
Atomization energy at 298.15 K (kcal/mol): -1779.15744243
Atomization enthalpy at 298.15 K (kcal/mol): -1789.232726934
Atomization free energy at 298.15 K (kcal/mol): -1647.878794576