Molecule SMILES: N=CN1CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.18958, 1.50689, 0.97554
Dipole moment mu (Debye): 2.3342
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1169.7611
Zero-point vibrational energy (Hartree): 0.110638
Internal energy at 0 K (Hartree): -416.76346
Internal energy at 298.15 K (Hartree): -416.754802
Enthalpy at 298.15 K (Hartree): -416.753858
Free energy at 298.15 K (Hartree): -416.79741
Heat capacity at 298.15 K (cal/mol K): 31.094
Atomization energy at 0 K (kcal/mol): -1536.699887501
Atomization energy at 298.15 K (kcal/mol): -1544.598970793
Atomization enthalpy at 298.15 K (kcal/mol): -1552.895894791
Atomization free energy at 298.15 K (kcal/mol): -1434.87462958