Molecule SMILES: O=C(C#C)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.5131, 1.23586, 1.05561
Dipole moment mu (Debye): 1.8573
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1138.7109
Zero-point vibrational energy (Hartree): 0.123601
Internal energy at 0 K (Hartree): -400.632046
Internal energy at 298.15 K (Hartree): -400.624175
Enthalpy at 298.15 K (Hartree): -400.623231
Free energy at 298.15 K (Hartree): -400.66537
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -1602.8405911191
Atomization energy at 298.15 K (kcal/mol): -1612.1227042471
Atomization enthalpy at 298.15 K (kcal/mol): -1621.01262425
Atomization free energy at 298.15 K (kcal/mol): -1494.245138597