Molecule SMILES: NC1=NCC(O1)C#C
Rotational constants A, B, C (GHz): 4.5969, 1.49621, 1.26969
Dipole moment mu (Debye): 1.3998
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 940.7449
Zero-point vibrational energy (Hartree): 0.107722
Internal energy at 0 K (Hartree): -378.706477
Internal energy at 298.15 K (Hartree): -378.698977
Enthalpy at 298.15 K (Hartree): -378.698032
Free energy at 298.15 K (Hartree): -378.738877
Heat capacity at 298.15 K (cal/mol K): 27.657
Atomization energy at 0 K (kcal/mol): -1404.790593102
Atomization energy at 298.15 K (kcal/mol): -1412.527151563
Atomization enthalpy at 298.15 K (kcal/mol): -1420.231079556
Atomization free energy at 298.15 K (kcal/mol): -1311.119814636