Molecule SMILES: CCc1c(c([nH]n1)C)N
Rotational constants A, B, C (GHz): 2.88243, 1.23139, 0.9333
Dipole moment mu (Debye): 1.5627
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1314.5061
Zero-point vibrational energy (Hartree): 0.171596
Internal energy at 0 K (Hartree): -399.360807
Internal energy at 298.15 K (Hartree): -399.350809
Enthalpy at 298.15 K (Hartree): -399.349865
Free energy at 298.15 K (Hartree): -399.396041
Heat capacity at 298.15 K (cal/mol K): 35.943
Atomization energy at 0 K (kcal/mol): -1898.584327801
Atomization energy at 298.15 K (kcal/mol): -1910.0853127531
Atomization enthalpy at 298.15 K (kcal/mol): -1921.347216776
Atomization free energy at 298.15 K (kcal/mol): -1764.0853037591