Molecule SMILES: COC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.89067, 1.61114, 1.1
Dipole moment mu (Debye): 1.5287
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1065.2999
Zero-point vibrational energy (Hartree): 0.127332
Internal energy at 0 K (Hartree): -383.659403
Internal energy at 298.15 K (Hartree): -383.65065
Enthalpy at 298.15 K (Hartree): -383.649706
Free energy at 298.15 K (Hartree): -383.693227
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1535.7837243611
Atomization energy at 298.15 K (kcal/mol): -1544.511747042
Atomization enthalpy at 298.15 K (kcal/mol): -1553.402294554
Atomization free energy at 298.15 K (kcal/mol): -1429.9957471051