Molecule SMILES: CCc1c(c[nH]c1N)C
Rotational constants A, B, C (GHz): 1.86226, 1.69845, 0.95868
Dipole moment mu (Debye): 1.0864
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1286.4369
Zero-point vibrational energy (Hartree): 0.182718
Internal energy at 0 K (Hartree): -383.316234
Internal energy at 298.15 K (Hartree): -383.305968
Enthalpy at 298.15 K (Hartree): -383.305024
Free energy at 298.15 K (Hartree): -383.35169
Heat capacity at 298.15 K (cal/mol K): 37.329
Atomization energy at 0 K (kcal/mol): -2019.218540488
Atomization energy at 298.15 K (kcal/mol): -2031.4405332811
Atomization enthalpy at 298.15 K (kcal/mol): -2043.295433309
Atomization free energy at 298.15 K (kcal/mol): -1878.4814494771