Molecule SMILES: CCCC1(CO1)C(C)C
Rotational constants A, B, C (GHz): 2.84151, 0.92962, 0.80456
Dipole moment mu (Debye): 1.6203
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1599.4187
Zero-point vibrational energy (Hartree): 0.22675
Internal energy at 0 K (Hartree): -389.484931
Internal energy at 298.15 K (Hartree): -389.473942
Enthalpy at 298.15 K (Hartree): -389.472998
Free energy at 298.15 K (Hartree): -389.521515
Heat capacity at 298.15 K (cal/mol K): 40.611
Atomization energy at 0 K (kcal/mol): -2285.2672962721
Atomization energy at 298.15 K (kcal/mol): -2300.5904385431
Atomization enthalpy at 298.15 K (kcal/mol): -2314.817322591
Atomization free energy at 298.15 K (kcal/mol): -2118.8563020351