Molecule SMILES: CC(C)C1(C)CC1(C)O
Rotational constants A, B, C (GHz): 2.2977, 1.20946, 1.08935
Dipole moment mu (Debye): 1.3208
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1327.6947
Zero-point vibrational energy (Hartree): 0.225395
Internal energy at 0 K (Hartree): -389.48963
Internal energy at 298.15 K (Hartree): -389.478329
Enthalpy at 298.15 K (Hartree): -389.477385
Free energy at 298.15 K (Hartree): -389.524989
Heat capacity at 298.15 K (cal/mol K): 43.069
Atomization energy at 0 K (kcal/mol): -2288.215961063
Atomization energy at 298.15 K (kcal/mol): -2303.3433205261
Atomization enthalpy at 298.15 K (kcal/mol): -2317.570204574
Atomization free energy at 298.15 K (kcal/mol): -2121.0362683011