Molecule SMILES: CC1CCC(C)(CO)C1
Rotational constants A, B, C (GHz): 2.92127, 0.99366, 0.9543
Dipole moment mu (Debye): 1.2547
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1429.1529
Zero-point vibrational energy (Hartree): 0.228783
Internal energy at 0 K (Hartree): -389.513524
Internal energy at 298.15 K (Hartree): -389.503271
Enthalpy at 298.15 K (Hartree): -389.502327
Free energy at 298.15 K (Hartree): -389.54866
Heat capacity at 298.15 K (cal/mol K): 39.375
Atomization energy at 0 K (kcal/mol): -2303.2096611091
Atomization energy at 298.15 K (kcal/mol): -2318.9946500041
Atomization enthalpy at 298.15 K (kcal/mol): -2333.221534052
Atomization free energy at 298.15 K (kcal/mol): -2135.8900338401