Molecule SMILES: CC1C2(C)CC1(O)C2C
Rotational constants A, B, C (GHz): 1.82842, 1.70892, 1.24069
Dipole moment mu (Debye): 1.2612
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1189.2708
Zero-point vibrational energy (Hartree): 0.203854
Internal energy at 0 K (Hartree): -388.255517
Internal energy at 298.15 K (Hartree): -388.245429
Enthalpy at 298.15 K (Hartree): -388.244485
Free energy at 298.15 K (Hartree): -388.289533
Heat capacity at 298.15 K (cal/mol K): 38.769
Atomization energy at 0 K (kcal/mol): -2141.6505664601
Atomization energy at 298.15 K (kcal/mol): -2155.7619888521
Atomization enthalpy at 298.15 K (kcal/mol): -2168.80288089
Atomization free energy at 298.15 K (kcal/mol): -1986.9990908831