Molecule SMILES: CC1COC(=O)CC1O
Rotational constants A, B, C (GHz): 2.93518, 1.30234, 1.06411
Dipole moment mu (Debye): 4.2958
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1169.9072
Zero-point vibrational energy (Hartree): 0.159385
Internal energy at 0 K (Hartree): -460.209073
Internal energy at 298.15 K (Hartree): -460.200191
Enthalpy at 298.15 K (Hartree): -460.199247
Free energy at 298.15 K (Hartree): -460.242653
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1839.8400727661
Atomization energy at 298.15 K (kcal/mol): -1851.1528050181
Atomization enthalpy at 298.15 K (kcal/mol): -1861.8217130361
Atomization free energy at 298.15 K (kcal/mol): -1711.1448794651