Molecule SMILES: CC1C2C3(O)CC1C23O
Rotational constants A, B, C (GHz): 2.506, 1.53903, 1.27985
Dipole moment mu (Debye): 1.339
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1074.8611
Zero-point vibrational energy (Hartree): 0.158243
Internal energy at 0 K (Hartree): -422.96385
Internal energy at 298.15 K (Hartree): -422.955328
Enthalpy at 298.15 K (Hartree): -422.954384
Free energy at 298.15 K (Hartree): -422.99629
Heat capacity at 298.15 K (cal/mol K): 33.695
Atomization energy at 0 K (kcal/mol): -1822.636286022
Atomization energy at 298.15 K (kcal/mol): -1834.175549023
Atomization enthalpy at 298.15 K (kcal/mol): -1844.844457041
Atomization free energy at 298.15 K (kcal/mol): -1693.481756133