Molecule SMILES: CC1CN1C(=O)C=O
Rotational constants A, B, C (GHz): 3.44574, 1.68032, 1.26575
Dipole moment mu (Debye): 2.5134
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 952.8215
Zero-point vibrational energy (Hartree): 0.116814
Internal energy at 0 K (Hartree): -399.801724
Internal energy at 298.15 K (Hartree): -399.793486
Enthalpy at 298.15 K (Hartree): -399.792542
Free energy at 298.15 K (Hartree): -399.834805
Heat capacity at 298.15 K (cal/mol K): 28.547
Atomization energy at 0 K (kcal/mol): -1476.487261406
Atomization energy at 298.15 K (kcal/mol): -1484.649270969
Atomization enthalpy at 298.15 K (kcal/mol): -1492.9468224761
Atomization free energy at 298.15 K (kcal/mol): -1376.61041893