Molecule SMILES: CC(C)CC12CC1OC2
Rotational constants A, B, C (GHz): 3.52831, 0.90914, 0.85301
Dipole moment mu (Debye): 1.8812
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1483.9981
Zero-point vibrational energy (Hartree): 0.204548
Internal energy at 0 K (Hartree): -388.253326
Internal energy at 298.15 K (Hartree): -388.243714
Enthalpy at 298.15 K (Hartree): -388.242769
Free energy at 298.15 K (Hartree): -388.288032
Heat capacity at 298.15 K (cal/mol K): 36.495
Atomization energy at 0 K (kcal/mol): -2140.2756942411
Atomization energy at 298.15 K (kcal/mol): -2154.6858109171
Atomization enthalpy at 298.15 K (kcal/mol): -2167.726075446
Atomization free energy at 298.15 K (kcal/mol): -1986.0571998741