Molecule SMILES: O=CC1OC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.10224, 1.06174, 0.94631
Dipole moment mu (Debye): 3.2889
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1216.4227
Zero-point vibrational energy (Hartree): 0.110065
Internal energy at 0 K (Hartree): -420.587685
Internal energy at 298.15 K (Hartree): -420.579331
Enthalpy at 298.15 K (Hartree): -420.578387
Free energy at 298.15 K (Hartree): -420.621598
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1587.2746028651
Atomization energy at 298.15 K (kcal/mol): -1595.365076402
Atomization enthalpy at 298.15 K (kcal/mol): -1603.6620004
Atomization free energy at 298.15 K (kcal/mol): -1485.786317277