Molecule SMILES: CCc1c(c(no1)O)N
Rotational constants A, B, C (GHz): 3.02028, 1.22056, 0.93015
Dipole moment mu (Debye): 2.1031
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1255.8196
Zero-point vibrational energy (Hartree): 0.135672
Internal energy at 0 K (Hartree): -455.144404
Internal energy at 298.15 K (Hartree): -455.135097
Enthalpy at 298.15 K (Hartree): -455.134153
Free energy at 298.15 K (Hartree): -455.179378
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1638.7272033201
Atomization energy at 298.15 K (kcal/mol): -1647.99551125
Atomization enthalpy at 298.15 K (kcal/mol): -1657.4784272581
Atomization free energy at 298.15 K (kcal/mol): -1523.917529171