Molecule SMILES: N=C1CC(O1)C#CC#N
Rotational constants A, B, C (GHz): 6.24557, 0.65076, 0.64144
Dipole moment mu (Debye): 3.4735
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1652.3679
Zero-point vibrational energy (Hartree): 0.08917
Internal energy at 0 K (Hartree): -415.586033
Internal energy at 298.15 K (Hartree): -415.578053
Enthalpy at 298.15 K (Hartree): -415.577109
Free energy at 298.15 K (Hartree): -415.619649
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -1425.705468072
Atomization energy at 298.15 K (kcal/mol): -1432.252896978
Atomization enthalpy at 298.15 K (kcal/mol): -1439.363828966
Atomization free energy at 298.15 K (kcal/mol): -1337.041583917