Molecule SMILES: CC#CC1OCC=C1
Rotational constants A, B, C (GHz): 5.45277, 1.07653, 1.00778
Dipole moment mu (Debye): 1.5758
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1206.3184
Zero-point vibrational energy (Hartree): 0.129568
Internal energy at 0 K (Hartree): -346.576269
Internal energy at 298.15 K (Hartree): -346.567978
Enthalpy at 298.15 K (Hartree): -346.567033
Free energy at 298.15 K (Hartree): -346.611104
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1620.2922439181
Atomization energy at 298.15 K (kcal/mol): -1629.310803266
Atomization enthalpy at 298.15 K (kcal/mol): -1638.200723269
Atomization free energy at 298.15 K (kcal/mol): -1515.3947019331