Molecule SMILES: OCCCC#CC1CO1
Rotational constants A, B, C (GHz): 5.57557, 0.45876, 0.4378
Dipole moment mu (Debye): 2.4144
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 2427.2101
Zero-point vibrational energy (Hartree): 0.156903
Internal energy at 0 K (Hartree): -422.965265
Internal energy at 298.15 K (Hartree): -422.954889
Enthalpy at 298.15 K (Hartree): -422.953945
Free energy at 298.15 K (Hartree): -423.003704
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1823.5242112571
Atomization energy at 298.15 K (kcal/mol): -1833.900072572
Atomization enthalpy at 298.15 K (kcal/mol): -1844.56898059
Atomization free energy at 298.15 K (kcal/mol): -1698.1341078591