Molecule SMILES: NC1C2C3N2CC13C#N
Rotational constants A, B, C (GHz): 2.65426, 1.64245, 1.28933
Dipole moment mu (Debye): 2.264
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 992.3841
Zero-point vibrational energy (Hartree): 0.126236
Internal energy at 0 K (Hartree): -396.867573
Internal energy at 298.15 K (Hartree): -396.860239
Enthalpy at 298.15 K (Hartree): -396.859295
Free energy at 298.15 K (Hartree): -396.8992
Heat capacity at 298.15 K (cal/mol K): 28.908
Atomization energy at 0 K (kcal/mol): -1589.760793523
Atomization energy at 298.15 K (kcal/mol): -1599.379251475
Atomization enthalpy at 298.15 K (kcal/mol): -1608.269171478
Atomization free energy at 298.15 K (kcal/mol): -1479.740268062