Molecule SMILES: Cc1ccn(c1)C(C)C
Rotational constants A, B, C (GHz): 3.81503, 0.9308, 0.89937
Dipole moment mu (Debye): 1.9796
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1460.8405
Zero-point vibrational energy (Hartree): 0.193878
Internal energy at 0 K (Hartree): -367.262662
Internal energy at 298.15 K (Hartree): -367.252804
Enthalpy at 298.15 K (Hartree): -367.25186
Free energy at 298.15 K (Hartree): -367.297883
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -2134.205799684
Atomization energy at 298.15 K (kcal/mol): -2147.5729964021
Atomization enthalpy at 298.15 K (kcal/mol): -2160.020892435
Atomization free energy at 298.15 K (kcal/mol): -1986.943870091