Molecule SMILES: CCc1c[nH]c(c1C)N
Rotational constants A, B, C (GHz): 2.81672, 1.20048, 0.91203
Dipole moment mu (Debye): 1.1019
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1346.0098
Zero-point vibrational energy (Hartree): 0.182792
Internal energy at 0 K (Hartree): -383.316202
Internal energy at 298.15 K (Hartree): -383.305969
Enthalpy at 298.15 K (Hartree): -383.305024
Free energy at 298.15 K (Hartree): -383.351564
Heat capacity at 298.15 K (cal/mol K): 37.277
Atomization energy at 0 K (kcal/mol): -2019.1984602
Atomization energy at 298.15 K (kcal/mol): -2031.4411607901
Atomization enthalpy at 298.15 K (kcal/mol): -2043.295433309
Atomization free energy at 298.15 K (kcal/mol): -1878.402383343