Molecule SMILES: OCC#CC1CCC1O
Rotational constants A, B, C (GHz): 2.87119, 0.82412, 0.76681
Dipole moment mu (Debye): 2.4112
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1573.5087
Zero-point vibrational energy (Hartree): 0.158233
Internal energy at 0 K (Hartree): -422.977349
Internal energy at 298.15 K (Hartree): -422.967603
Enthalpy at 298.15 K (Hartree): -422.966659
Free energy at 298.15 K (Hartree): -423.013842
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -1831.1070300131
Atomization energy at 298.15 K (kcal/mol): -1841.8782219981
Atomization enthalpy at 298.15 K (kcal/mol): -1852.547130016
Atomization free energy at 298.15 K (kcal/mol): -1704.495794101