Molecule SMILES: CC1C(O)C2CC12O
Rotational constants A, B, C (GHz): 3.07876, 1.92954, 1.4931
Dipole moment mu (Debye): 1.4779
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 898.8793
Zero-point vibrational energy (Hartree): 0.152496
Internal energy at 0 K (Hartree): -384.904852
Internal energy at 298.15 K (Hartree): -384.896526
Enthalpy at 298.15 K (Hartree): -384.895582
Free energy at 298.15 K (Hartree): -384.936962
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -1689.4625609881
Atomization energy at 298.15 K (kcal/mol): -1700.2356355
Atomization enthalpy at 298.15 K (kcal/mol): -1710.312175022
Atomization free energy at 298.15 K (kcal/mol): -1569.228071534