Molecule SMILES: CC1CC(O1)C1(C)CC1
Rotational constants A, B, C (GHz): 3.7319, 0.96003, 0.93946
Dipole moment mu (Debye): 1.4719
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1414.3573
Zero-point vibrational energy (Hartree): 0.204696
Internal energy at 0 K (Hartree): -388.273058
Internal energy at 298.15 K (Hartree): -388.263405
Enthalpy at 298.15 K (Hartree): -388.26246
Free energy at 298.15 K (Hartree): -388.307803
Heat capacity at 298.15 K (cal/mol K): 36.671
Atomization energy at 0 K (kcal/mol): -2152.657701829
Atomization energy at 298.15 K (kcal/mol): -2167.042090636
Atomization enthalpy at 298.15 K (kcal/mol): -2180.082355165
Atomization free energy at 298.15 K (kcal/mol): -1998.463680313