Molecule SMILES: OC1C2C3C1C2C31CO1
Rotational constants A, B, C (GHz): 5.44361, 1.10139, 1.09356
Dipole moment mu (Debye): 2.9716
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1126.1338
Zero-point vibrational energy (Hartree): 0.135622
Internal energy at 0 K (Hartree): -421.715355
Internal energy at 298.15 K (Hartree): -421.708177
Enthalpy at 298.15 K (Hartree): -421.707233
Free energy at 298.15 K (Hartree): -421.746767
Heat capacity at 298.15 K (cal/mol K): 28.77
Atomization energy at 0 K (kcal/mol): -1667.0460569811
Atomization energy at 298.15 K (kcal/mol): -1677.65158659
Atomization enthalpy at 298.15 K (kcal/mol): -1687.134502598
Atomization free energy at 298.15 K (kcal/mol): -1550.6174096121