Molecule SMILES: CCc1c(onc1N)C
Rotational constants A, B, C (GHz): 1.92355, 1.70784, 0.97393
Dipole moment mu (Debye): 3.3588
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1241.254
Zero-point vibrational energy (Hartree): 0.158807
Internal energy at 0 K (Hartree): -419.222868
Internal energy at 298.15 K (Hartree): -419.213236
Enthalpy at 298.15 K (Hartree): -419.212292
Free energy at 298.15 K (Hartree): -419.257719
Heat capacity at 298.15 K (cal/mol K): 34.818
Atomization energy at 0 K (kcal/mol): -1824.2973023451
Atomization energy at 298.15 K (kcal/mol): -1835.1394028471
Atomization enthalpy at 298.15 K (kcal/mol): -1845.808310865
Atomization free energy at 298.15 K (kcal/mol): -1696.2955064891