Molecule SMILES: C1CC1(CC2(CC2)O)O
Rotational constants A, B, C (GHz): 3.07682, 1.1156, 1.00235
Dipole moment mu (Debye): 2.3331
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1282.5598
Zero-point vibrational energy (Hartree): 0.180829
Internal energy at 0 K (Hartree): -424.192739
Internal energy at 298.15 K (Hartree): -424.183424
Enthalpy at 298.15 K (Hartree): -424.18248
Free energy at 298.15 K (Hartree): -424.226894
Heat capacity at 298.15 K (cal/mol K): 36.596
Atomization energy at 0 K (kcal/mol): -1965.9235736091
Atomization energy at 298.15 K (kcal/mol): -1978.7423274611
Atomization enthalpy at 298.15 K (kcal/mol): -1990.597227489
Atomization free energy at 298.15 K (kcal/mol): -1824.4742598831