Molecule SMILES: CC12NC3C1CC23C#N
Rotational constants A, B, C (GHz): 2.52504, 1.5741, 1.43642
Dipole moment mu (Debye): 3.2794
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 999.7473
Zero-point vibrational energy (Hartree): 0.136576
Internal energy at 0 K (Hartree): -380.801046
Internal energy at 298.15 K (Hartree): -380.793371
Enthalpy at 298.15 K (Hartree): -380.792427
Free energy at 298.15 K (Hartree): -380.83305
Heat capacity at 298.15 K (cal/mol K): 29.796
Atomization energy at 0 K (kcal/mol): -1696.618673624
Atomization energy at 298.15 K (kcal/mol): -1706.91233126
Atomization enthalpy at 298.15 K (kcal/mol): -1716.395247268
Atomization free energy at 298.15 K (kcal/mol): -1580.4573450891