Molecule SMILES: O=C1C2CC2OC1C#C
Rotational constants A, B, C (GHz): 2.39821, 1.69276, 1.30502
Dipole moment mu (Debye): 2.3495
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 995.2208
Zero-point vibrational energy (Hartree): 0.111419
Internal energy at 0 K (Hartree): -420.585903
Internal energy at 298.15 K (Hartree): -420.578211
Enthalpy at 298.15 K (Hartree): -420.577267
Free energy at 298.15 K (Hartree): -420.618291
Heat capacity at 298.15 K (cal/mol K): 29.352
Atomization energy at 0 K (kcal/mol): -1586.156381827
Atomization energy at 298.15 K (kcal/mol): -1594.662266322
Atomization enthalpy at 298.15 K (kcal/mol): -1602.95919032
Atomization free energy at 298.15 K (kcal/mol): -1483.7111450141