Molecule SMILES: CCC(C)C1CC1(C)O
Rotational constants A, B, C (GHz): 2.98606, 0.8584, 0.8
Dipole moment mu (Debye): 1.3056
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1614.378
Zero-point vibrational energy (Hartree): 0.225957
Internal energy at 0 K (Hartree): -389.48901
Internal energy at 298.15 K (Hartree): -389.477789
Enthalpy at 298.15 K (Hartree): -389.476845
Free energy at 298.15 K (Hartree): -389.525071
Heat capacity at 298.15 K (cal/mol K): 42.069
Atomization energy at 0 K (kcal/mol): -2287.8269054831
Atomization energy at 298.15 K (kcal/mol): -2303.0044656661
Atomization enthalpy at 298.15 K (kcal/mol): -2317.231349714
Atomization free energy at 298.15 K (kcal/mol): -2121.0877240391