Molecule SMILES: C#CC1=CCOCC=C1
Rotational constants A, B, C (GHz): 3.60097, 1.16031, 0.91838
Dipole moment mu (Debye): 1.1658
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1247.0416
Zero-point vibrational energy (Hartree): 0.135787
Internal energy at 0 K (Hartree): -384.656084
Internal energy at 298.15 K (Hartree): -384.647887
Enthalpy at 298.15 K (Hartree): -384.646943
Free energy at 298.15 K (Hartree): -384.688978
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1766.5288238051
Atomization energy at 298.15 K (kcal/mol): -1776.4955492521
Atomization enthalpy at 298.15 K (kcal/mol): -1785.97846526
Atomization free energy at 298.15 K (kcal/mol): -1651.2861684461