Molecule SMILES: CCCC1(C)CC1O
Rotational constants A, B, C (GHz): 2.98651, 1.23165, 1.02949
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1263.678
Zero-point vibrational energy (Hartree): 0.198201
Internal energy at 0 K (Hartree): -350.197704
Internal energy at 298.15 K (Hartree): -350.187834
Enthalpy at 298.15 K (Hartree): -350.18689
Free energy at 298.15 K (Hartree): -350.232236
Heat capacity at 298.15 K (cal/mol K): 36.422
Atomization energy at 0 K (kcal/mol): -2009.220439591
Atomization energy at 298.15 K (kcal/mol): -2022.5794786921
Atomization enthalpy at 298.15 K (kcal/mol): -2035.028002234
Atomization free energy at 298.15 K (kcal/mol): -1864.0198770631