Molecule SMILES: COCCC1CC(C)C1
Rotational constants A, B, C (GHz): 5.26396, 0.56161, 0.54106
Dipole moment mu (Debye): 1.0858
Isotropic polarizability alpha (Bohr^3): 91.26
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 2164.6944
Zero-point vibrational energy (Hartree): 0.227735
Internal energy at 0 K (Hartree): -389.478354
Internal energy at 298.15 K (Hartree): -389.467651
Enthalpy at 298.15 K (Hartree): -389.466706
Free energy at 298.15 K (Hartree): -389.515038
Heat capacity at 298.15 K (cal/mol K): 38.728
Atomization energy at 0 K (kcal/mol): -2281.1401695791
Atomization energy at 298.15 K (kcal/mol): -2296.642779424
Atomization enthalpy at 298.15 K (kcal/mol): -2310.869035963
Atomization free energy at 298.15 K (kcal/mol): -2114.7919262421