Molecule SMILES: CC1C(O)C1CO
Rotational constants A, B, C (GHz): 3.84868, 2.06098, 1.7492
Dipole moment mu (Debye): 3.1278
Isotropic polarizability alpha (Bohr^3): 59.99
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 791.7343
Zero-point vibrational energy (Hartree): 0.147716
Internal energy at 0 K (Hartree): -346.829652
Internal energy at 298.15 K (Hartree): -346.821618
Enthalpy at 298.15 K (Hartree): -346.820674
Free energy at 298.15 K (Hartree): -346.861644
Heat capacity at 298.15 K (cal/mol K): 29.262
Atomization energy at 0 K (kcal/mol): -1546.1219351361
Atomization energy at 298.15 K (kcal/mol): -1556.189062023
Atomization enthalpy at 298.15 K (kcal/mol): -1565.673233049
Atomization free energy at 298.15 K (kcal/mol): -1434.940518025