Molecule SMILES: CC1(CO)OC1C1CO1
Rotational constants A, B, C (GHz): 4.13106, 0.95847, 0.88989
Dipole moment mu (Debye): 2.515
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1342.4383
Zero-point vibrational energy (Hartree): 0.157031
Internal energy at 0 K (Hartree): -460.114174
Internal energy at 298.15 K (Hartree): -460.10481
Enthalpy at 298.15 K (Hartree): -460.103865
Free energy at 298.15 K (Hartree): -460.148624
Heat capacity at 298.15 K (cal/mol K): 34.235
Atomization energy at 0 K (kcal/mol): -1780.2900961751
Atomization energy at 298.15 K (kcal/mol): -1791.300369089
Atomization enthalpy at 298.15 K (kcal/mol): -1801.968649598
Atomization free energy at 298.15 K (kcal/mol): -1652.140835704