Molecule SMILES: C#CC1OCC=C1
Rotational constants A, B, C (GHz): 6.15657, 2.09059, 1.79716
Dipole moment mu (Debye): 1.7258
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 704.6804
Zero-point vibrational energy (Hartree): 0.101245
Internal energy at 0 K (Hartree): -307.275809
Internal energy at 298.15 K (Hartree): -307.269393
Enthalpy at 298.15 K (Hartree): -307.268449
Free energy at 298.15 K (Hartree): -307.306294
Heat capacity at 298.15 K (cal/mol K): 23.432
Atomization energy at 0 K (kcal/mol): -1335.94156064
Atomization energy at 298.15 K (kcal/mol): -1343.470413622
Atomization enthalpy at 298.15 K (kcal/mol): -1350.582600628
Atomization free energy at 298.15 K (kcal/mol): -1250.812434682