Molecule SMILES: CCc1c[nH]nc1CC
Rotational constants A, B, C (GHz): 1.7506, 1.66582, 0.96381
Dipole moment mu (Debye): 1.9585
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1304.9113
Zero-point vibrational energy (Hartree): 0.18359
Internal energy at 0 K (Hartree): -383.309049
Internal energy at 298.15 K (Hartree): -383.299411
Enthalpy at 298.15 K (Hartree): -383.298467
Free energy at 298.15 K (Hartree): -383.344865
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -2014.709888323
Atomization energy at 298.15 K (kcal/mol): -2027.3259567681
Atomization enthalpy at 298.15 K (kcal/mol): -2039.180856796
Atomization free energy at 298.15 K (kcal/mol): -1874.1987005521