Molecule SMILES: NC(C#CC#N)C1CO1
Rotational constants A, B, C (GHz): 4.29659, 0.70436, 0.6479
Dipole moment mu (Debye): 3.8292
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1642.0316
Zero-point vibrational energy (Hartree): 0.11225
Internal energy at 0 K (Hartree): -416.754731
Internal energy at 298.15 K (Hartree): -416.745806
Enthalpy at 298.15 K (Hartree): -416.744861
Free energy at 298.15 K (Hartree): -416.789292
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1531.22236144
Atomization energy at 298.15 K (kcal/mol): -1538.9538998291
Atomization enthalpy at 298.15 K (kcal/mol): -1547.250196318
Atomization free energy at 298.15 K (kcal/mol): -1429.780511518