Molecule SMILES: CCC1CC(C)(CO)C1
Rotational constants A, B, C (GHz): 3.40654, 0.80777, 0.76857
Dipole moment mu (Debye): 1.4788
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1653.1821
Zero-point vibrational energy (Hartree): 0.227445
Internal energy at 0 K (Hartree): -389.488612
Internal energy at 298.15 K (Hartree): -389.477861
Enthalpy at 298.15 K (Hartree): -389.476917
Free energy at 298.15 K (Hartree): -389.524516
Heat capacity at 298.15 K (cal/mol K): 40.264
Atomization energy at 0 K (kcal/mol): -2287.5771569011
Atomization energy at 298.15 K (kcal/mol): -2303.0496463141
Atomization enthalpy at 298.15 K (kcal/mol): -2317.276530362
Atomization free energy at 298.15 K (kcal/mol): -2120.7394565441