Molecule SMILES: CC(C)C1CN(C1)C=O
Rotational constants A, B, C (GHz): 3.9723, 0.81176, 0.71459
Dipole moment mu (Debye): 4.4122
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1626.236
Zero-point vibrational energy (Hartree): 0.19319
Internal energy at 0 K (Hartree): -404.368889
Internal energy at 298.15 K (Hartree): -404.358767
Enthalpy at 298.15 K (Hartree): -404.357823
Free energy at 298.15 K (Hartree): -404.405126
Heat capacity at 298.15 K (cal/mol K): 36.143
Atomization energy at 0 K (kcal/mol): -2064.1883454641
Atomization energy at 298.15 K (kcal/mol): -2077.3892522971
Atomization enthalpy at 298.15 K (kcal/mol): -2089.83714833
Atomization free energy at 298.15 K (kcal/mol): -1917.3079413431