Molecule SMILES: C1CC(C1)CC2(CC2)O
Rotational constants A, B, C (GHz): 3.55079, 0.88154, 0.85296
Dipole moment mu (Debye): 1.3523
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1497.0459
Zero-point vibrational energy (Hartree): 0.205337
Internal energy at 0 K (Hartree): -388.26516
Internal energy at 298.15 K (Hartree): -388.255702
Enthalpy at 298.15 K (Hartree): -388.254758
Free energy at 298.15 K (Hartree): -388.300023
Heat capacity at 298.15 K (cal/mol K): 36.382
Atomization energy at 0 K (kcal/mol): -2147.701635747
Atomization energy at 298.15 K (kcal/mol): -2162.2083888091
Atomization enthalpy at 298.15 K (kcal/mol): -2175.249280847
Atomization free energy at 298.15 K (kcal/mol): -1993.5816602931