Molecule SMILES: CN=C1NCC1(O)C#C
Rotational constants A, B, C (GHz): 2.43945, 1.26074, 1.09523
Dipole moment mu (Debye): 2.2403
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1203.2605
Zero-point vibrational energy (Hartree): 0.13287
Internal energy at 0 K (Hartree): -417.948742
Internal energy at 298.15 K (Hartree): -417.938755
Enthalpy at 298.15 K (Hartree): -417.937811
Free energy at 298.15 K (Hartree): -417.983771
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -1652.623390125
Atomization energy at 298.15 K (kcal/mol): -1661.4656194441
Atomization enthalpy at 298.15 K (kcal/mol): -1670.948535452
Atomization free energy at 298.15 K (kcal/mol): -1538.104252643