Molecule SMILES: CC1(C)C2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.1063, 1.81636, 1.44917
Dipole moment mu (Debye): 1.2997
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1066.8849
Zero-point vibrational energy (Hartree): 0.206689
Internal energy at 0 K (Hartree): -388.283277
Internal energy at 298.15 K (Hartree): -388.274504
Enthalpy at 298.15 K (Hartree): -388.273559
Free energy at 298.15 K (Hartree): -388.315712
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -2159.0702163001
Atomization energy at 298.15 K (kcal/mol): -2174.0068130271
Atomization enthalpy at 298.15 K (kcal/mol): -2187.047077556
Atomization free energy at 298.15 K (kcal/mol): -2003.4266489941