Molecule SMILES: CC1C2NC2C1(N)C#N
Rotational constants A, B, C (GHz): 2.47331, 1.45381, 1.30135
Dipole moment mu (Debye): 4.2053
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1068.8233
Zero-point vibrational energy (Hartree): 0.148212
Internal energy at 0 K (Hartree): -398.091308
Internal energy at 298.15 K (Hartree): -398.082659
Enthalpy at 298.15 K (Hartree): -398.081715
Free energy at 298.15 K (Hartree): -398.124165
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1729.8138997241
Atomization energy at 298.15 K (kcal/mol): -1740.384288829
Atomization enthalpy at 298.15 K (kcal/mol): -1750.460200842
Atomization free energy at 298.15 K (kcal/mol): -1607.194248561