Molecule SMILES: CC1(C)CC11CCC1O
Rotational constants A, B, C (GHz): 2.26007, 1.45925, 1.13249
Dipole moment mu (Debye): 1.4145
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1216.7597
Zero-point vibrational energy (Hartree): 0.204449
Internal energy at 0 K (Hartree): -388.272516
Internal energy at 298.15 K (Hartree): -388.262802
Enthalpy at 298.15 K (Hartree): -388.261858
Free energy at 298.15 K (Hartree): -388.306406
Heat capacity at 298.15 K (cal/mol K): 38.003
Atomization energy at 0 K (kcal/mol): -2152.3175919511
Atomization energy at 298.15 K (kcal/mol): -2166.6637027091
Atomization enthalpy at 298.15 K (kcal/mol): -2179.704594747
Atomization free energy at 298.15 K (kcal/mol): -1997.5870502401