Molecule SMILES: O=C1CCC2NC12C#N
Rotational constants A, B, C (GHz): 2.66459, 1.63342, 1.16413
Dipole moment mu (Debye): 5.3341
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1028.3804
Zero-point vibrational energy (Hartree): 0.11389
Internal energy at 0 K (Hartree): -416.823904
Internal energy at 298.15 K (Hartree): -416.81638
Enthalpy at 298.15 K (Hartree): -416.815436
Free energy at 298.15 K (Hartree): -416.856078
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1574.6290414971
Atomization energy at 298.15 K (kcal/mol): -1583.239719995
Atomization enthalpy at 298.15 K (kcal/mol): -1591.536643993
Atomization free energy at 298.15 K (kcal/mol): -1471.6893275921