Molecule SMILES: CC1(CO)COC1C=O
Rotational constants A, B, C (GHz): 3.17955, 1.10725, 0.99407
Dipole moment mu (Debye): 4.4146
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1237.6096
Zero-point vibrational energy (Hartree): 0.156292
Internal energy at 0 K (Hartree): -460.139684
Internal energy at 298.15 K (Hartree): -460.129926
Enthalpy at 298.15 K (Hartree): -460.128982
Free energy at 298.15 K (Hartree): -460.174679
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -1796.2978507651
Atomization energy at 298.15 K (kcal/mol): -1807.060885133
Atomization enthalpy at 298.15 K (kcal/mol): -1817.729793151
Atomization free energy at 298.15 K (kcal/mol): -1668.490582699