Molecule SMILES: CC1(CC1)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.41604, 1.18699, 1.09988
Dipole moment mu (Debye): 1.3714
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1305.0129
Zero-point vibrational energy (Hartree): 0.226453
Internal energy at 0 K (Hartree): -389.477193
Internal energy at 298.15 K (Hartree): -389.466163
Enthalpy at 298.15 K (Hartree): -389.465219
Free energy at 298.15 K (Hartree): -389.513263
Heat capacity at 298.15 K (cal/mol K): 42.169
Atomization energy at 0 K (kcal/mol): -2280.4116316301
Atomization energy at 298.15 K (kcal/mol): -2295.7090460321
Atomization enthalpy at 298.15 K (kcal/mol): -2309.93593008
Atomization free energy at 298.15 K (kcal/mol): -2113.678097767