Molecule SMILES: CCCC#CC1OC1C
Rotational constants A, B, C (GHz): 5.18182, 0.53339, 0.50382
Dipole moment mu (Debye): 2.0554
Isotropic polarizability alpha (Bohr^3): 90.95
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 2254.6102
Zero-point vibrational energy (Hartree): 0.17988
Internal energy at 0 K (Hartree): -387.054644
Internal energy at 298.15 K (Hartree): -387.044007
Enthalpy at 298.15 K (Hartree): -387.043063
Free energy at 298.15 K (Hartree): -387.092097
Heat capacity at 298.15 K (cal/mol K): 37.236
Atomization energy at 0 K (kcal/mol): -2015.9435710171
Atomization energy at 298.15 K (kcal/mol): -2027.9333854801
Atomization enthalpy at 298.15 K (kcal/mol): -2039.788285508
Atomization free energy at 298.15 K (kcal/mol): -1876.8198056451