Molecule SMILES: CC1C2CC2NC1C#N
Rotational constants A, B, C (GHz): 2.2757, 1.68387, 1.3328
Dipole moment mu (Debye): 4.8647
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1045.2896
Zero-point vibrational energy (Hartree): 0.16138
Internal energy at 0 K (Hartree): -382.068762
Internal energy at 298.15 K (Hartree): -382.060639
Enthalpy at 298.15 K (Hartree): -382.059695
Free energy at 298.15 K (Hartree): -382.101209
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1864.270253154
Atomization energy at 298.15 K (kcal/mol): -1876.059892246
Atomization enthalpy at 298.15 K (kcal/mol): -1886.728800264
Atomization free energy at 298.15 K (kcal/mol): -1735.015949334