Molecule SMILES: CN=COC(C)C(C)C
Rotational constants A, B, C (GHz): 3.32081, 0.74617, 0.64534
Dipole moment mu (Debye): 2.8097
Isotropic polarizability alpha (Bohr^3): 91.49
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1852.3009
Zero-point vibrational energy (Hartree): 0.213881
Internal energy at 0 K (Hartree): -405.559626
Internal energy at 298.15 K (Hartree): -405.548104
Enthalpy at 298.15 K (Hartree): -405.54716
Free energy at 298.15 K (Hartree): -405.59688
Heat capacity at 298.15 K (cal/mol K): 41.124
Atomization energy at 0 K (kcal/mol): -2183.534909683
Atomization energy at 298.15 K (kcal/mol): -2197.634409404
Atomization enthalpy at 298.15 K (kcal/mol): -2211.268297447
Atomization free energy at 298.15 K (kcal/mol): -2023.921720443