Molecule SMILES: CC1C2NC1(C#N)C2N
Rotational constants A, B, C (GHz): 1.92097, 1.70212, 1.21462
Dipole moment mu (Debye): 5.4088
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1109.3091
Zero-point vibrational energy (Hartree): 0.148515
Internal energy at 0 K (Hartree): -398.065595
Internal energy at 298.15 K (Hartree): -398.05694
Enthalpy at 298.15 K (Hartree): -398.055995
Free energy at 298.15 K (Hartree): -398.098668
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1713.678760807
Atomization energy at 298.15 K (kcal/mol): -1724.2453848581
Atomization enthalpy at 298.15 K (kcal/mol): -1734.320669362
Atomization free energy at 298.15 K (kcal/mol): -1591.194651588