Molecule SMILES: O=C1OC(C=C1)C#C
Rotational constants A, B, C (GHz): 5.04435, 1.51706, 1.28922
Dipole moment mu (Debye): 4.5306
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 894.8728
Zero-point vibrational energy (Hartree): 0.083354
Internal energy at 0 K (Hartree): -381.344039
Internal energy at 298.15 K (Hartree): -381.337348
Enthalpy at 298.15 K (Hartree): -381.336404
Free energy at 298.15 K (Hartree): -381.375136
Heat capacity at 298.15 K (cal/mol K): 24.692
Atomization energy at 0 K (kcal/mol): -1338.5752159131
Atomization energy at 298.15 K (kcal/mol): -1345.042951176
Atomization enthalpy at 298.15 K (kcal/mol): -1351.561514668
Atomization free energy at 298.15 K (kcal/mol): -1257.817945158