Molecule SMILES: CC12NC(C=C1)C2C#N
Rotational constants A, B, C (GHz): 2.53577, 1.63793, 1.36771
Dipole moment mu (Debye): 3.0059
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1002.2609
Zero-point vibrational energy (Hartree): 0.136782
Internal energy at 0 K (Hartree): -380.834684
Internal energy at 298.15 K (Hartree): -380.827002
Enthalpy at 298.15 K (Hartree): -380.826058
Free energy at 298.15 K (Hartree): -380.866601
Heat capacity at 298.15 K (cal/mol K): 30.176
Atomization energy at 0 K (kcal/mol): -1717.726821366
Atomization energy at 298.15 K (kcal/mol): -1728.0160864391
Atomization enthalpy at 298.15 K (kcal/mol): -1737.499002447
Atomization free energy at 298.15 K (kcal/mol): -1601.510899548