Molecule SMILES: O=C1CNC(CN1)C#C
Rotational constants A, B, C (GHz): 4.67079, 1.00152, 0.85225
Dipole moment mu (Debye): 3.4065
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1295.0787
Zero-point vibrational energy (Hartree): 0.137376
Internal energy at 0 K (Hartree): -417.999956
Internal energy at 298.15 K (Hartree): -417.991536
Enthalpy at 298.15 K (Hartree): -417.990592
Free energy at 298.15 K (Hartree): -418.033185
Heat capacity at 298.15 K (cal/mol K): 31.708
Atomization energy at 0 K (kcal/mol): -1684.760636051
Atomization energy at 298.15 K (kcal/mol): -1694.586171973
Atomization enthalpy at 298.15 K (kcal/mol): -1704.069087981
Atomization free energy at 298.15 K (kcal/mol): -1569.1119823691