Molecule SMILES: CC1C(C)C1(O)C1CC1
Rotational constants A, B, C (GHz): 2.75216, 1.13138, 1.00739
Dipole moment mu (Debye): 1.2242
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1344.2337
Zero-point vibrational energy (Hartree): 0.20374
Internal energy at 0 K (Hartree): -388.267755
Internal energy at 298.15 K (Hartree): -388.257401
Enthalpy at 298.15 K (Hartree): -388.256457
Free energy at 298.15 K (Hartree): -388.302788
Heat capacity at 298.15 K (cal/mol K): 38.921
Atomization energy at 0 K (kcal/mol): -2149.3300216021
Atomization energy at 298.15 K (kcal/mol): -2163.2745266001
Atomization enthalpy at 298.15 K (kcal/mol): -2176.315418638
Atomization free energy at 298.15 K (kcal/mol): -1995.3167226781