Molecule SMILES: CC1C(O)CC1O
Rotational constants A, B, C (GHz): 4.21475, 2.21729, 1.71126
Dipole moment mu (Debye): 2.6126
Isotropic polarizability alpha (Bohr^3): 59.99
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 765.6238
Zero-point vibrational energy (Hartree): 0.14727
Internal energy at 0 K (Hartree): -346.837271
Internal energy at 298.15 K (Hartree): -346.829376
Enthalpy at 298.15 K (Hartree): -346.828432
Free energy at 298.15 K (Hartree): -346.868855
Heat capacity at 298.15 K (cal/mol K): 29.144
Atomization energy at 0 K (kcal/mol): -1550.902926207
Atomization energy at 298.15 K (kcal/mol): -1561.0572768451
Atomization enthalpy at 298.15 K (kcal/mol): -1570.541447871
Atomization free energy at 298.15 K (kcal/mol): -1439.465485424