Molecule SMILES: COC(C)C(C)NC=O
Rotational constants A, B, C (GHz): 2.73539, 0.96763, 0.80026
Dipole moment mu (Debye): 4.0538
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1505.0527
Zero-point vibrational energy (Hartree): 0.191363
Internal energy at 0 K (Hartree): -441.508311
Internal energy at 298.15 K (Hartree): -441.497122
Enthalpy at 298.15 K (Hartree): -441.496177
Free energy at 298.15 K (Hartree): -441.545551
Heat capacity at 298.15 K (cal/mol K): 39.186
Atomization energy at 0 K (kcal/mol): -2015.0010524991
Atomization energy at 298.15 K (kcal/mol): -2027.5317797201
Atomization enthalpy at 298.15 K (kcal/mol): -2039.979048244
Atomization free energy at 298.15 K (kcal/mol): -1868.494016233