Molecule SMILES: OC1CC1OCC#C
Rotational constants A, B, C (GHz): 3.96885, 1.26743, 1.16204
Dipole moment mu (Debye): 2.4505
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1060.4756
Zero-point vibrational energy (Hartree): 0.127632
Internal energy at 0 K (Hartree): -383.661557
Internal energy at 298.15 K (Hartree): -383.653001
Enthalpy at 298.15 K (Hartree): -383.652057
Free energy at 298.15 K (Hartree): -383.695376
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1537.1353787471
Atomization energy at 298.15 K (kcal/mol): -1545.987020701
Atomization enthalpy at 298.15 K (kcal/mol): -1554.877568213
Atomization free energy at 298.15 K (kcal/mol): -1431.3442639461