Molecule SMILES: CC1=NCC(CO1)C#C
Rotational constants A, B, C (GHz): 4.86374, 0.9916, 0.85353
Dipole moment mu (Debye): 1.2674
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1339.3145
Zero-point vibrational energy (Hartree): 0.14731
Internal energy at 0 K (Hartree): -401.939658
Internal energy at 298.15 K (Hartree): -401.930823
Enthalpy at 298.15 K (Hartree): -401.929879
Free energy at 298.15 K (Hartree): -401.973188
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1795.527269713
Atomization energy at 298.15 K (kcal/mol): -1805.981569653
Atomization enthalpy at 298.15 K (kcal/mol): -1816.057481666
Atomization free energy at 298.15 K (kcal/mol): -1673.690122273