Molecule SMILES: CC1(CO1)C1OCC1=O
Rotational constants A, B, C (GHz): 2.60134, 1.53218, 1.17983
Dipole moment mu (Debye): 1.9917
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1073.657
Zero-point vibrational energy (Hartree): 0.133334
Internal energy at 0 K (Hartree): -458.936514
Internal energy at 298.15 K (Hartree): -458.927928
Enthalpy at 298.15 K (Hartree): -458.926984
Free energy at 298.15 K (Hartree): -458.970087
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1669.1494671491
Atomization energy at 298.15 K (kcal/mol): -1678.870836577
Atomization enthalpy at 298.15 K (kcal/mol): -1688.353752585
Atomization free energy at 298.15 K (kcal/mol): -1553.820843057