Molecule SMILES: CN1C2C3CC2C13C#N
Rotational constants A, B, C (GHz): 2.30692, 1.94306, 1.26028
Dipole moment mu (Debye): 4.2254
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1012.3836
Zero-point vibrational energy (Hartree): 0.136231
Internal energy at 0 K (Hartree): -380.782726
Internal energy at 298.15 K (Hartree): -380.775188
Enthalpy at 298.15 K (Hartree): -380.774244
Free energy at 298.15 K (Hartree): -380.814579
Heat capacity at 298.15 K (cal/mol K): 29.345
Atomization energy at 0 K (kcal/mol): -1685.1227087441
Atomization energy at 298.15 K (kcal/mol): -1695.5023351131
Atomization enthalpy at 298.15 K (kcal/mol): -1704.985251121
Atomization free energy at 298.15 K (kcal/mol): -1568.86662635