Molecule SMILES: CN1C2C3C(C#N)C2C13
Rotational constants A, B, C (GHz): 5.19736, 1.07234, 1.02674
Dipole moment mu (Debye): 3.8592
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1177.2935
Zero-point vibrational energy (Hartree): 0.136376
Internal energy at 0 K (Hartree): -380.78131
Internal energy at 298.15 K (Hartree): -380.773877
Enthalpy at 298.15 K (Hartree): -380.772933
Free energy at 298.15 K (Hartree): -380.813183
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1684.2341560001
Atomization energy at 298.15 K (kcal/mol): -1694.6796708141
Atomization enthalpy at 298.15 K (kcal/mol): -1704.162586822
Atomization free energy at 298.15 K (kcal/mol): -1567.990623786