Molecule SMILES: CC1C(O)C1(O)C1CO1
Rotational constants A, B, C (GHz): 2.64113, 1.19001, 1.12831
Dipole moment mu (Debye): 2.566
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1196.1969
Zero-point vibrational energy (Hartree): 0.156551
Internal energy at 0 K (Hartree): -460.111538
Internal energy at 298.15 K (Hartree): -460.101878
Enthalpy at 298.15 K (Hartree): -460.100934
Free energy at 298.15 K (Hartree): -460.146056
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -1778.6359824511
Atomization energy at 298.15 K (kcal/mol): -1789.460512701
Atomization enthalpy at 298.15 K (kcal/mol): -1800.129420719
Atomization free energy at 298.15 K (kcal/mol): -1650.529392592