Molecule SMILES: O=C(C#C)N1CC1C#N
Rotational constants A, B, C (GHz): 3.16126, 1.18289, 1.01412
Dipole moment mu (Debye): 5.5741
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1145.0211
Zero-point vibrational energy (Hartree): 0.087354
Internal energy at 0 K (Hartree): -415.566911
Internal energy at 298.15 K (Hartree): -415.558433
Enthalpy at 298.15 K (Hartree): -415.557488
Free energy at 298.15 K (Hartree): -415.600739
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1413.706240974
Atomization energy at 298.15 K (kcal/mol): -1419.9411703981
Atomization enthalpy at 298.15 K (kcal/mol): -1427.051474877
Atomization free energy at 298.15 K (kcal/mol): -1325.175388727