Molecule SMILES: CC(C)C1(CC1)OC
Rotational constants A, B, C (GHz): 2.94902, 1.64068, 1.28001
Dipole moment mu (Debye): 0.8609
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1077.3045
Zero-point vibrational energy (Hartree): 0.197901
Internal energy at 0 K (Hartree): -350.182074
Internal energy at 298.15 K (Hartree): -350.172437
Enthalpy at 298.15 K (Hartree): -350.171493
Free energy at 298.15 K (Hartree): -350.216218
Heat capacity at 298.15 K (cal/mol K): 36.053
Atomization energy at 0 K (kcal/mol): -1999.412473921
Atomization energy at 298.15 K (kcal/mol): -2012.917722619
Atomization enthalpy at 298.15 K (kcal/mol): -2025.366246161
Atomization free energy at 298.15 K (kcal/mol): -1853.968437901