Molecule SMILES: CC1(C#N)C2C3NC3C12
Rotational constants A, B, C (GHz): 3.90029, 1.30942, 1.14358
Dipole moment mu (Debye): 5.3448
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1071.6267
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -380.786433
Internal energy at 298.15 K (Hartree): -380.778527
Enthalpy at 298.15 K (Hartree): -380.777583
Free energy at 298.15 K (Hartree): -380.818729
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1687.448884607
Atomization energy at 298.15 K (kcal/mol): -1697.5975876641
Atomization enthalpy at 298.15 K (kcal/mol): -1707.080503672
Atomization free energy at 298.15 K (kcal/mol): -1571.4707887001