Molecule SMILES: CC1OC11CC(C)C1C
Rotational constants A, B, C (GHz): 2.35091, 1.2683, 1.10949
Dipole moment mu (Debye): 1.7791
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1278.3101
Zero-point vibrational energy (Hartree): 0.203702
Internal energy at 0 K (Hartree): -388.277607
Internal energy at 298.15 K (Hartree): -388.267672
Enthalpy at 298.15 K (Hartree): -388.266727
Free energy at 298.15 K (Hartree): -388.312044
Heat capacity at 298.15 K (cal/mol K): 37.716
Atomization energy at 0 K (kcal/mol): -2155.51224027
Atomization energy at 298.15 K (kcal/mol): -2169.719671539
Atomization enthalpy at 298.15 K (kcal/mol): -2182.759936068
Atomization free energy at 298.15 K (kcal/mol): -2001.124945982