Molecule SMILES: CC1C2NC(C)(C#N)C12
Rotational constants A, B, C (GHz): 2.30947, 1.70508, 1.1966
Dipole moment mu (Debye): 4.8477
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1092.117
Zero-point vibrational energy (Hartree): 0.158922
Internal energy at 0 K (Hartree): -382.040101
Internal energy at 298.15 K (Hartree): -382.031309
Enthalpy at 298.15 K (Hartree): -382.030365
Free energy at 298.15 K (Hartree): -382.073086
Heat capacity at 298.15 K (cal/mol K): 33.736
Atomization energy at 0 K (kcal/mol): -1846.285217705
Atomization energy at 298.15 K (kcal/mol): -1857.6550532761
Atomization enthalpy at 298.15 K (kcal/mol): -1868.323961294
Atomization free energy at 298.15 K (kcal/mol): -1717.368513727