Molecule SMILES: O=CC1=CCOC1C#C
Rotational constants A, B, C (GHz): 2.07853, 1.70871, 1.05792
Dipole moment mu (Debye): 3.3442
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1110.6108
Zero-point vibrational energy (Hartree): 0.110658
Internal energy at 0 K (Hartree): -420.5965
Internal energy at 298.15 K (Hartree): -420.588118
Enthalpy at 298.15 K (Hartree): -420.587174
Free energy at 298.15 K (Hartree): -420.630079
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1592.8060947
Atomization energy at 298.15 K (kcal/mol): -1600.878997985
Atomization enthalpy at 298.15 K (kcal/mol): -1609.175921983
Atomization free energy at 298.15 K (kcal/mol): -1491.1082211061