Molecule SMILES: CC1(CC1)C1(C)CO1
Rotational constants A, B, C (GHz): 2.91938, 1.87294, 1.59569
Dipole moment mu (Debye): 1.7451
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3526
Electronic spatial extent r2 (Bohr^2): 933.1193
Zero-point vibrational energy (Hartree): 0.175349
Internal energy at 0 K (Hartree): -348.98092
Internal energy at 298.15 K (Hartree): -348.972313
Enthalpy at 298.15 K (Hartree): -348.971369
Free energy at 298.15 K (Hartree): -349.013518
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1873.5291484491
Atomization energy at 298.15 K (kcal/mol): -1885.9036259291
Atomization enthalpy at 298.15 K (kcal/mol): -1897.166157461
Atomization free energy at 298.15 K (kcal/mol): -1740.485945287