Molecule SMILES: OC(COCC#C)C#N
Rotational constants A, B, C (GHz): 2.26802, 0.99062, 0.98471
Dipole moment mu (Debye): 3.9353
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1321.038
Zero-point vibrational energy (Hartree): 0.121103
Internal energy at 0 K (Hartree): -437.833168
Internal energy at 298.15 K (Hartree): -437.823208
Enthalpy at 298.15 K (Hartree): -437.822264
Free energy at 298.15 K (Hartree): -437.869893
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -1592.3706034541
Atomization energy at 298.15 K (kcal/mol): -1600.341222772
Atomization enthalpy at 298.15 K (kcal/mol): -1609.231142775
Atomization free energy at 298.15 K (kcal/mol): -1485.653285369