Molecule SMILES: CC1CC11CC(O)CO1
Rotational constants A, B, C (GHz): 2.99077, 1.13018, 0.97416
Dipole moment mu (Debye): 1.014
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1301.8582
Zero-point vibrational energy (Hartree): 0.181949
Internal energy at 0 K (Hartree): -424.215285
Internal energy at 298.15 K (Hartree): -424.206106
Enthalpy at 298.15 K (Hartree): -424.205162
Free energy at 298.15 K (Hartree): -424.249757
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -1980.0713915231
Atomization energy at 298.15 K (kcal/mol): -1992.9754865991
Atomization enthalpy at 298.15 K (kcal/mol): -2004.830386627
Atomization free energy at 298.15 K (kcal/mol): -1838.8209981501