Molecule SMILES: CC1C2C(C)C1(C)C2O
Rotational constants A, B, C (GHz): 2.10795, 1.36224, 1.32415
Dipole moment mu (Debye): 1.6117
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1195.8465
Zero-point vibrational energy (Hartree): 0.203776
Internal energy at 0 K (Hartree): -388.240291
Internal energy at 298.15 K (Hartree): -388.229971
Enthalpy at 298.15 K (Hartree): -388.229026
Free energy at 298.15 K (Hartree): -388.275268
Heat capacity at 298.15 K (cal/mol K): 38.569
Atomization energy at 0 K (kcal/mol): -2132.0961144261
Atomization energy at 298.15 K (kcal/mol): -2146.0619547301
Atomization enthalpy at 298.15 K (kcal/mol): -2159.102219259
Atomization free energy at 298.15 K (kcal/mol): -1978.0476749981