Molecule SMILES: OCCC#CC1CC1O
Rotational constants A, B, C (GHz): 4.91988, 0.55638, 0.52501
Dipole moment mu (Debye): 2.5867
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 2076.239
Zero-point vibrational energy (Hartree): 0.15679
Internal energy at 0 K (Hartree): -422.974131
Internal energy at 298.15 K (Hartree): -422.963653
Enthalpy at 298.15 K (Hartree): -422.962708
Free energy at 298.15 K (Hartree): -423.011673
Heat capacity at 298.15 K (cal/mol K): 36.409
Atomization energy at 0 K (kcal/mol): -1829.0877060511
Atomization energy at 298.15 K (kcal/mol): -1839.3995614481
Atomization enthalpy at 298.15 K (kcal/mol): -1850.067841957
Atomization free energy at 298.15 K (kcal/mol): -1703.1347270801