Molecule SMILES: NCC(N)(CC#C)C#N
Rotational constants A, B, C (GHz): 2.65693, 1.13774, 0.9726
Dipole moment mu (Debye): 3.8062
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1269.5452
Zero-point vibrational energy (Hartree): 0.146261
Internal energy at 0 K (Hartree): -398.092835
Internal energy at 298.15 K (Hartree): -398.082601
Enthalpy at 298.15 K (Hartree): -398.081657
Free energy at 298.15 K (Hartree): -398.127753
Heat capacity at 298.15 K (cal/mol K): 37.396
Atomization energy at 0 K (kcal/mol): -1730.772105967
Atomization energy at 298.15 K (kcal/mol): -1740.3478933071
Atomization enthalpy at 298.15 K (kcal/mol): -1750.42380532
Atomization free energy at 298.15 K (kcal/mol): -1609.445750853