Molecule SMILES: CNC(=NCC#C)CO
Rotational constants A, B, C (GHz): 2.18047, 1.15306, 0.83107
Dipole moment mu (Debye): 4.1399
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1409.8191
Zero-point vibrational energy (Hartree): 0.156841
Internal energy at 0 K (Hartree): -419.165024
Internal energy at 298.15 K (Hartree): -419.154577
Enthalpy at 298.15 K (Hartree): -419.153633
Free energy at 298.15 K (Hartree): -419.200823
Heat capacity at 298.15 K (cal/mol K): 37.164
Atomization energy at 0 K (kcal/mol): -1787.999671749
Atomization energy at 298.15 K (kcal/mol): -1798.330352416
Atomization enthalpy at 298.15 K (kcal/mol): -1808.999260434
Atomization free energy at 298.15 K (kcal/mol): -1660.592754425