Molecule SMILES: COC(C)(C=O)C1CN1
Rotational constants A, B, C (GHz): 1.99606, 1.45311, 1.14949
Dipole moment mu (Debye): 2.421
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1188.9918
Zero-point vibrational energy (Hartree): 0.168176
Internal energy at 0 K (Hartree): -440.252133
Internal energy at 298.15 K (Hartree): -440.242038
Enthalpy at 298.15 K (Hartree): -440.241094
Free energy at 298.15 K (Hartree): -440.287292
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -1854.5896718111
Atomization energy at 298.15 K (kcal/mol): -1866.0297883901
Atomization enthalpy at 298.15 K (kcal/mol): -1877.291692413
Atomization free energy at 298.15 K (kcal/mol): -1720.1477510881