Molecule SMILES: OC1COC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.53673, 1.0089, 0.87933
Dipole moment mu (Debye): 1.9002
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1289.22
Zero-point vibrational energy (Hartree): 0.134665
Internal energy at 0 K (Hartree): -421.778961
Internal energy at 298.15 K (Hartree): -421.770322
Enthalpy at 298.15 K (Hartree): -421.769378
Free energy at 298.15 K (Hartree): -421.812331
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -1706.959394435
Atomization energy at 298.15 K (kcal/mol): -1716.6481333951
Atomization enthalpy at 298.15 K (kcal/mol): -1726.131049403
Atomization free energy at 298.15 K (kcal/mol): -1591.759409688