Molecule SMILES: CC1=CCC2NC12C#N
Rotational constants A, B, C (GHz): 2.40632, 1.69008, 1.16329
Dipole moment mu (Debye): 3.2102
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1074.3114
Zero-point vibrational energy (Hartree): 0.136913
Internal energy at 0 K (Hartree): -380.875999
Internal energy at 298.15 K (Hartree): -380.867969
Enthalpy at 298.15 K (Hartree): -380.867024
Free energy at 298.15 K (Hartree): -380.908401
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1743.652355701
Atomization energy at 298.15 K (kcal/mol): -1753.7232476421
Atomization enthalpy at 298.15 K (kcal/mol): -1763.205536141
Atomization free energy at 298.15 K (kcal/mol): -1627.7407757481