Molecule SMILES: CCc1c(cnn1C)C
Rotational constants A, B, C (GHz): 1.86888, 1.78713, 0.99314
Dipole moment mu (Debye): 2.5328
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1261.0619
Zero-point vibrational energy (Hartree): 0.18249
Internal energy at 0 K (Hartree): -383.308785
Internal energy at 298.15 K (Hartree): -383.298647
Enthalpy at 298.15 K (Hartree): -383.297702
Free energy at 298.15 K (Hartree): -383.344953
Heat capacity at 298.15 K (cal/mol K): 35.514
Atomization energy at 0 K (kcal/mol): -2014.5442259471
Atomization energy at 298.15 K (kcal/mol): -2026.8465398921
Atomization enthalpy at 298.15 K (kcal/mol): -2038.700812411
Atomization free energy at 298.15 K (kcal/mol): -1874.2539213441