Molecule SMILES: CC1C(O)C1OCC=O
Rotational constants A, B, C (GHz): 3.19283, 0.82818, 0.77706
Dipole moment mu (Debye): 2.0209
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1515.1358
Zero-point vibrational energy (Hartree): 0.155144
Internal energy at 0 K (Hartree): -460.132669
Internal energy at 298.15 K (Hartree): -460.12234
Enthalpy at 298.15 K (Hartree): -460.121396
Free energy at 298.15 K (Hartree): -460.16942
Heat capacity at 298.15 K (cal/mol K): 35.598
Atomization energy at 0 K (kcal/mol): -1791.8958751301
Atomization energy at 298.15 K (kcal/mol): -1802.3006018591
Atomization enthalpy at 298.15 K (kcal/mol): -1812.9695098771
Atomization free energy at 298.15 K (kcal/mol): -1665.190512868