Molecule SMILES: CC1C2C3NC1(C#N)C23
Rotational constants A, B, C (GHz): 2.62057, 1.66451, 1.31597
Dipole moment mu (Debye): 4.1187
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1006.1012
Zero-point vibrational energy (Hartree): 0.137037
Internal energy at 0 K (Hartree): -380.813149
Internal energy at 298.15 K (Hartree): -380.805603
Enthalpy at 298.15 K (Hartree): -380.804659
Free energy at 298.15 K (Hartree): -380.84499
Heat capacity at 298.15 K (cal/mol K): 29.61
Atomization energy at 0 K (kcal/mol): -1704.213415051
Atomization energy at 298.15 K (kcal/mol): -1714.5880213481
Atomization enthalpy at 298.15 K (kcal/mol): -1724.070937356
Atomization free energy at 298.15 K (kcal/mol): -1587.949802549