Molecule SMILES: CC1(O)C2C3C1CC23O
Rotational constants A, B, C (GHz): 3.23139, 1.37725, 1.31573
Dipole moment mu (Debye): 1.6214
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1054.0835
Zero-point vibrational energy (Hartree): 0.158043
Internal energy at 0 K (Hartree): -422.974341
Internal energy at 298.15 K (Hartree): -422.966095
Enthalpy at 298.15 K (Hartree): -422.965151
Free energy at 298.15 K (Hartree): -423.006246
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -1829.2194829411
Atomization energy at 298.15 K (kcal/mol): -1840.931938426
Atomization enthalpy at 298.15 K (kcal/mol): -1851.600846444
Atomization free energy at 298.15 K (kcal/mol): -1699.729235737