Molecule SMILES: CC12C3NC1CC23C#N
Rotational constants A, B, C (GHz): 2.72642, 1.53474, 1.27851
Dipole moment mu (Debye): 3.8568
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1033.7379
Zero-point vibrational energy (Hartree): 0.137362
Internal energy at 0 K (Hartree): -380.829083
Internal energy at 298.15 K (Hartree): -380.821401
Enthalpy at 298.15 K (Hartree): -380.820457
Free energy at 298.15 K (Hartree): -380.861141
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1714.2121434571
Atomization energy at 298.15 K (kcal/mol): -1724.50140853
Atomization enthalpy at 298.15 K (kcal/mol): -1733.984324538
Atomization free energy at 298.15 K (kcal/mol): -1598.084700408