Molecule SMILES: CC1C2NC3C2C13C#N
Rotational constants A, B, C (GHz): 2.78762, 1.59371, 1.23128
Dipole moment mu (Debye): 4.6088
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1031.3724
Zero-point vibrational energy (Hartree): 0.137281
Internal energy at 0 K (Hartree): -380.816563
Internal energy at 298.15 K (Hartree): -380.809023
Enthalpy at 298.15 K (Hartree): -380.808078
Free energy at 298.15 K (Hartree): -380.848452
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1706.355730777
Atomization energy at 298.15 K (kcal/mol): -1716.7341021281
Atomization enthalpy at 298.15 K (kcal/mol): -1726.216390627
Atomization free energy at 298.15 K (kcal/mol): -1590.122238707