Molecule SMILES: CC1CC2CC(C2)CO1
Rotational constants A, B, C (GHz): 2.76264, 1.49589, 1.20208
Dipole moment mu (Debye): 1.0894
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1147.111
Zero-point vibrational energy (Hartree): 0.20839
Internal energy at 0 K (Hartree): -388.29253
Internal energy at 298.15 K (Hartree): -388.284469
Enthalpy at 298.15 K (Hartree): -388.283524
Free energy at 298.15 K (Hartree): -388.324519
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -2164.8765570771
Atomization energy at 298.15 K (kcal/mol): -2180.2599402121
Atomization enthalpy at 298.15 K (kcal/mol): -2193.300204741
Atomization free energy at 298.15 K (kcal/mol): -2008.9531207571