Molecule SMILES: CCCC12COC1C2C
Rotational constants A, B, C (GHz): 3.00084, 0.93948, 0.84016
Dipole moment mu (Debye): 1.8393
Isotropic polarizability alpha (Bohr^3): 86.0
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1519.2664
Zero-point vibrational energy (Hartree): 0.204638
Internal energy at 0 K (Hartree): -388.256515
Internal energy at 298.15 K (Hartree): -388.246671
Enthalpy at 298.15 K (Hartree): -388.245727
Free energy at 298.15 K (Hartree): -388.291574
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -2142.276820442
Atomization energy at 298.15 K (kcal/mol): -2156.5413550301
Atomization enthalpy at 298.15 K (kcal/mol): -2169.582247068
Atomization free energy at 298.15 K (kcal/mol): -1988.2798367521