Molecule SMILES: OC(C#C)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.07951, 1.59668, 1.13791
Dipole moment mu (Debye): 3.2935
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1079.1858
Zero-point vibrational energy (Hartree): 0.097778
Internal energy at 0 K (Hartree): -436.616873
Internal energy at 298.15 K (Hartree): -436.608064
Enthalpy at 298.15 K (Hartree): -436.60712
Free energy at 298.15 K (Hartree): -436.650467
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1456.986164213
Atomization energy at 298.15 K (kcal/mol): -1463.901940902
Atomization enthalpy at 298.15 K (kcal/mol): -1471.605868895
Atomization free energy at 298.15 K (kcal/mol): -1361.675077221