Molecule SMILES: CCC1CC1C(C)(C)O
Rotational constants A, B, C (GHz): 2.82886, 0.9702, 0.89015
Dipole moment mu (Debye): 1.366
Isotropic polarizability alpha (Bohr^3): 89.59
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1506.5388
Zero-point vibrational energy (Hartree): 0.226331
Internal energy at 0 K (Hartree): -389.489301
Internal energy at 298.15 K (Hartree): -389.47822
Enthalpy at 298.15 K (Hartree): -389.477276
Free energy at 298.15 K (Hartree): -389.525129
Heat capacity at 298.15 K (cal/mol K): 41.911
Atomization energy at 0 K (kcal/mol): -2288.0095106021
Atomization energy at 298.15 K (kcal/mol): -2303.2749220451
Atomization enthalpy at 298.15 K (kcal/mol): -2317.501806093
Atomization free energy at 298.15 K (kcal/mol): -2121.1241195611