Molecule SMILES: O=CC(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.78073, 1.65281, 1.17859
Dipole moment mu (Debye): 1.0428
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 995.4904
Zero-point vibrational energy (Hartree): 0.116541
Internal energy at 0 K (Hartree): -399.770975
Internal energy at 298.15 K (Hartree): -399.762623
Enthalpy at 298.15 K (Hartree): -399.761679
Free energy at 298.15 K (Hartree): -399.805241
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1457.1919871651
Atomization energy at 298.15 K (kcal/mol): -1465.2824607021
Atomization enthalpy at 298.15 K (kcal/mol): -1473.580012209
Atomization free energy at 298.15 K (kcal/mol): -1358.0587428541