Molecule SMILES: C1C2CC1C1=CC=CN21
Rotational constants A, B, C (GHz): 4.01997, 1.61782, 1.39989
Dipole moment mu (Debye): 2.2825
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 953.8841
Zero-point vibrational energy (Hartree): 0.151961
Internal energy at 0 K (Hartree): -364.812442
Internal energy at 298.15 K (Hartree): -364.806085
Enthalpy at 298.15 K (Hartree): -364.80514
Free energy at 298.15 K (Hartree): -364.843583
Heat capacity at 298.15 K (cal/mol K): 26.683
Atomization energy at 0 K (kcal/mol): -1852.373937532
Atomization energy at 298.15 K (kcal/mol): -1864.3838322831
Atomization enthalpy at 298.15 K (kcal/mol): -1874.459116787
Atomization free energy at 298.15 K (kcal/mol): -1729.2936947631