Molecule SMILES: C1C=C(CO1)C#CCO
Rotational constants A, B, C (GHz): 6.2797, 0.61117, 0.56285
Dipole moment mu (Debye): 2.192
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1898.4138
Zero-point vibrational energy (Hartree): 0.134772
Internal energy at 0 K (Hartree): -421.790247
Internal energy at 298.15 K (Hartree): -421.780827
Enthalpy at 298.15 K (Hartree): -421.779883
Free energy at 298.15 K (Hartree): -421.826678
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1714.0414610091
Atomization energy at 298.15 K (kcal/mol): -1723.2401154401
Atomization enthalpy at 298.15 K (kcal/mol): -1732.723031448
Atomization free energy at 298.15 K (kcal/mol): -1600.7622813111