Molecule SMILES: NC(=NCC#C)C1CO1
Rotational constants A, B, C (GHz): 3.86297, 0.9041, 0.84165
Dipole moment mu (Debye): 2.0079
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1387.731
Zero-point vibrational energy (Hartree): 0.134065
Internal energy at 0 K (Hartree): -417.948391
Internal energy at 298.15 K (Hartree): -417.939065
Enthalpy at 298.15 K (Hartree): -417.938121
Free energy at 298.15 K (Hartree): -417.982844
Heat capacity at 298.15 K (cal/mol K): 34.187
Atomization energy at 0 K (kcal/mol): -1652.403134466
Atomization energy at 298.15 K (kcal/mol): -1661.6601472341
Atomization enthalpy at 298.15 K (kcal/mol): -1671.143063242
Atomization free energy at 298.15 K (kcal/mol): -1537.5225518