Molecule SMILES: COCCC1CC1
Rotational constants A, B, C (GHz): 9.5789, 1.015, 0.97607
Dipole moment mu (Debye): 1.0314
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3424
Electronic spatial extent r2 (Bohr^2): 1230.2077
Zero-point vibrational energy (Hartree): 0.170876
Internal energy at 0 K (Hartree): -310.895183
Internal energy at 298.15 K (Hartree): -310.886862
Enthalpy at 298.15 K (Hartree): -310.885917
Free energy at 298.15 K (Hartree): -310.928318
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1723.576460264
Atomization energy at 298.15 K (kcal/mol): -1735.241225065
Atomization enthalpy at 298.15 K (kcal/mol): -1745.910760592
Atomization free energy at 298.15 K (kcal/mol): -1599.99734784