Molecule SMILES: OCC1(O)CC1CC#C
Rotational constants A, B, C (GHz): 3.07717, 0.90992, 0.79359
Dipole moment mu (Debye): 2.2364
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1463.4024
Zero-point vibrational energy (Hartree): 0.156269
Internal energy at 0 K (Hartree): -422.967862
Internal energy at 298.15 K (Hartree): -422.957934
Enthalpy at 298.15 K (Hartree): -422.95699
Free energy at 298.15 K (Hartree): -423.003062
Heat capacity at 298.15 K (cal/mol K): 36.951
Atomization energy at 0 K (kcal/mol): -1825.1538521301
Atomization energy at 298.15 K (kcal/mol): -1835.810837477
Atomization enthalpy at 298.15 K (kcal/mol): -1846.479745495
Atomization free energy at 298.15 K (kcal/mol): -1697.731247081