Molecule SMILES: CC1(CO)OC1C1CN1
Rotational constants A, B, C (GHz): 4.12859, 0.94111, 0.87863
Dipole moment mu (Debye): 1.7108
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1374.7899
Zero-point vibrational energy (Hartree): 0.169981
Internal energy at 0 K (Hartree): -440.234737
Internal energy at 298.15 K (Hartree): -440.22526
Enthalpy at 298.15 K (Hartree): -440.224316
Free energy at 298.15 K (Hartree): -440.269221
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -1843.6735252471
Atomization energy at 298.15 K (kcal/mol): -1855.501442388
Atomization enthalpy at 298.15 K (kcal/mol): -1866.763346411
Atomization free energy at 298.15 K (kcal/mol): -1708.8080359491