Molecule SMILES: CCc1c(nnn1C)C
Rotational constants A, B, C (GHz): 1.92592, 1.76069, 0.99888
Dipole moment mu (Debye): 4.6554
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1240.3055
Zero-point vibrational energy (Hartree): 0.170502
Internal energy at 0 K (Hartree): -399.34975
Internal energy at 298.15 K (Hartree): -399.339829
Enthalpy at 298.15 K (Hartree): -399.338885
Free energy at 298.15 K (Hartree): -399.38545
Heat capacity at 298.15 K (cal/mol K): 34.6
Atomization energy at 0 K (kcal/mol): -1891.645960788
Atomization energy at 298.15 K (kcal/mol): -1903.1952639331
Atomization enthalpy at 298.15 K (kcal/mol): -1914.457167956
Atomization free energy at 298.15 K (kcal/mol): -1757.4393559401