Molecule SMILES: CC1C2C3C1NC23C#N
Rotational constants A, B, C (GHz): 4.59064, 1.16874, 1.06297
Dipole moment mu (Debye): 4.6597
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1142.0519
Zero-point vibrational energy (Hartree): 0.137204
Internal energy at 0 K (Hartree): -380.81265
Internal energy at 298.15 K (Hartree): -380.805142
Enthalpy at 298.15 K (Hartree): -380.804198
Free energy at 298.15 K (Hartree): -380.844456
Heat capacity at 298.15 K (cal/mol K): 29.43
Atomization energy at 0 K (kcal/mol): -1703.9002880601
Atomization energy at 298.15 K (kcal/mol): -1714.2987396991
Atomization enthalpy at 298.15 K (kcal/mol): -1723.781655707
Atomization free energy at 298.15 K (kcal/mol): -1587.614712743