Molecule SMILES: CN=C1CC(C)(O1)C=O
Rotational constants A, B, C (GHz): 3.85652, 0.93278, 0.90085
Dipole moment mu (Debye): 0.9397
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1366.2486
Zero-point vibrational energy (Hartree): 0.14423
Internal energy at 0 K (Hartree): -439.095403
Internal energy at 298.15 K (Hartree): -439.085653
Enthalpy at 298.15 K (Hartree): -439.084709
Free energy at 298.15 K (Hartree): -439.130796
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -1756.582806155
Atomization energy at 298.15 K (kcal/mol): -1766.462307851
Atomization enthalpy at 298.15 K (kcal/mol): -1776.538219864
Atomization free energy at 298.15 K (kcal/mol): -1635.65868431