Molecule SMILES: OC1CC(O)C1CC#C
Rotational constants A, B, C (GHz): 2.91209, 1.09899, 0.98754
Dipole moment mu (Debye): 2.5537
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1267.0546
Zero-point vibrational energy (Hartree): 0.157626
Internal energy at 0 K (Hartree): -422.973414
Internal energy at 298.15 K (Hartree): -422.964132
Enthalpy at 298.15 K (Hartree): -422.963188
Free energy at 298.15 K (Hartree): -423.007594
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -1828.637782098
Atomization energy at 298.15 K (kcal/mol): -1839.7001382591
Atomization enthalpy at 298.15 K (kcal/mol): -1850.369046277
Atomization free energy at 298.15 K (kcal/mol): -1700.575117869