Molecule SMILES: N=CN1CC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.77028, 1.25448, 0.98655
Dipole moment mu (Debye): 1.671
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1181.6455
Zero-point vibrational energy (Hartree): 0.109635
Internal energy at 0 K (Hartree): -416.745954
Internal energy at 298.15 K (Hartree): -416.736988
Enthalpy at 298.15 K (Hartree): -416.736044
Free energy at 298.15 K (Hartree): -416.779967
Heat capacity at 298.15 K (cal/mol K): 32.025
Atomization energy at 0 K (kcal/mol): -1525.714714947
Atomization energy at 298.15 K (kcal/mol): -1533.420525467
Atomization enthalpy at 298.15 K (kcal/mol): -1541.717449465
Atomization free energy at 298.15 K (kcal/mol): -1423.928990093