Molecule SMILES: O=CC1CNC1C#N
Rotational constants A, B, C (GHz): 2.6259, 1.9506, 1.2324
Dipole moment mu (Debye): 5.4291
Isotropic polarizability alpha (Bohr^3): 62.6
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 937.3074
Zero-point vibrational energy (Hartree): 0.107236
Internal energy at 0 K (Hartree): -378.708051
Internal energy at 298.15 K (Hartree): -378.700484
Enthalpy at 298.15 K (Hartree): -378.69954
Free energy at 298.15 K (Hartree): -378.740691
Heat capacity at 298.15 K (cal/mol K): 26.367
Atomization energy at 0 K (kcal/mol): -1405.778292268
Atomization energy at 298.15 K (kcal/mol): -1413.4728076261
Atomization enthalpy at 298.15 K (kcal/mol): -1421.177363128
Atomization free energy at 298.15 K (kcal/mol): -1312.258115962