Molecule SMILES: CCc1ccn(c1C)C
Rotational constants A, B, C (GHz): 2.87852, 1.19739, 0.91732
Dipole moment mu (Debye): 1.9923
Isotropic polarizability alpha (Bohr^3): 91.21
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1368.2313
Zero-point vibrational energy (Hartree): 0.193808
Internal energy at 0 K (Hartree): -367.262668
Internal energy at 298.15 K (Hartree): -367.25248
Enthalpy at 298.15 K (Hartree): -367.251535
Free energy at 298.15 K (Hartree): -367.298323
Heat capacity at 298.15 K (cal/mol K): 36.859
Atomization energy at 0 K (kcal/mol): -2134.2095647381
Atomization energy at 298.15 K (kcal/mol): -2147.3696834861
Atomization enthalpy at 298.15 K (kcal/mol): -2159.81695201
Atomization free energy at 298.15 K (kcal/mol): -1987.219974051