Molecule SMILES: O=C1NCC11CC1C#N
Rotational constants A, B, C (GHz): 2.74872, 1.38264, 1.10806
Dipole moment mu (Debye): 7.0307
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1090.9734
Zero-point vibrational energy (Hartree): 0.112918
Internal energy at 0 K (Hartree): -416.823763
Internal energy at 298.15 K (Hartree): -416.815573
Enthalpy at 298.15 K (Hartree): -416.814628
Free energy at 298.15 K (Hartree): -416.857011
Heat capacity at 298.15 K (cal/mol K): 29.511
Atomization energy at 0 K (kcal/mol): -1574.540562728
Atomization energy at 298.15 K (kcal/mol): -1582.733320232
Atomization enthalpy at 298.15 K (kcal/mol): -1591.029616721
Atomization free energy at 298.15 K (kcal/mol): -1472.274793489