Molecule SMILES: OCC#CC1(CO1)C#C
Rotational constants A, B, C (GHz): 3.09046, 0.78447, 0.67946
Dipole moment mu (Debye): 2.257
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1623.2941
Zero-point vibrational energy (Hartree): 0.108811
Internal energy at 0 K (Hartree): -420.518885
Internal energy at 298.15 K (Hartree): -420.50928
Enthalpy at 298.15 K (Hartree): -420.508336
Free energy at 298.15 K (Hartree): -420.554843
Heat capacity at 298.15 K (cal/mol K): 33.63
Atomization energy at 0 K (kcal/mol): -1544.1019836651
Atomization energy at 298.15 K (kcal/mol): -1551.407443443
Atomization enthalpy at 298.15 K (kcal/mol): -1559.704367441
Atomization free energy at 298.15 K (kcal/mol): -1443.8969539821