Molecule SMILES: CC1(CO)COC(=O)C1
Rotational constants A, B, C (GHz): 2.91537, 1.14691, 1.08096
Dipole moment mu (Debye): 4.1126
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1201.2801
Zero-point vibrational energy (Hartree): 0.158762
Internal energy at 0 K (Hartree): -460.210198
Internal energy at 298.15 K (Hartree): -460.20115
Enthalpy at 298.15 K (Hartree): -460.200206
Free energy at 298.15 K (Hartree): -460.243866
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1840.5460203911
Atomization energy at 298.15 K (kcal/mol): -1851.7545861491
Atomization enthalpy at 298.15 K (kcal/mol): -1862.423494167
Atomization free energy at 298.15 K (kcal/mol): -1711.9060478821