Molecule SMILES: OCC1C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.73272, 1.22179, 0.98515
Dipole moment mu (Debye): 3.1062
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1216.2583
Zero-point vibrational energy (Hartree): 0.133823
Internal energy at 0 K (Hartree): -421.706458
Internal energy at 298.15 K (Hartree): -421.697849
Enthalpy at 298.15 K (Hartree): -421.696904
Free energy at 298.15 K (Hartree): -421.740091
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1661.4631094081
Atomization energy at 298.15 K (kcal/mol): -1671.1706736381
Atomization enthalpy at 298.15 K (kcal/mol): -1680.652962137
Atomization free energy at 298.15 K (kcal/mol): -1546.4281595281