Molecule SMILES: CCC1CC(C)C1(C)O
Rotational constants A, B, C (GHz): 2.33764, 1.12085, 0.94815
Dipole moment mu (Debye): 1.2806
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1435.5607
Zero-point vibrational energy (Hartree): 0.226709
Internal energy at 0 K (Hartree): -389.497383
Internal energy at 298.15 K (Hartree): -389.486546
Enthalpy at 298.15 K (Hartree): -389.485602
Free energy at 298.15 K (Hartree): -389.532559
Heat capacity at 298.15 K (cal/mol K): 41.259
Atomization energy at 0 K (kcal/mol): -2293.0810383401
Atomization energy at 298.15 K (kcal/mol): -2308.4995619791
Atomization enthalpy at 298.15 K (kcal/mol): -2322.726446027
Atomization free energy at 298.15 K (kcal/mol): -2125.7865114311