Molecule SMILES: COCCC1(C)CC1C
Rotational constants A, B, C (GHz): 2.90499, 0.76351, 0.68179
Dipole moment mu (Debye): 0.9182
Isotropic polarizability alpha (Bohr^3): 90.86
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1808.6102
Zero-point vibrational energy (Hartree): 0.226511
Internal energy at 0 K (Hartree): -389.47567
Internal energy at 298.15 K (Hartree): -389.464395
Enthalpy at 298.15 K (Hartree): -389.463451
Free energy at 298.15 K (Hartree): -389.512607
Heat capacity at 298.15 K (cal/mol K): 40.697
Atomization energy at 0 K (kcal/mol): -2279.455935423
Atomization energy at 298.15 K (kcal/mol): -2294.5996101201
Atomization enthalpy at 298.15 K (kcal/mol): -2308.826494168
Atomization free energy at 298.15 K (kcal/mol): -2113.2664518631