Molecule SMILES: CCc1nc(c(o1)C)C
Rotational constants A, B, C (GHz): 3.02112, 1.1203, 0.87385
Dipole moment mu (Debye): 1.4837
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1405.7671
Zero-point vibrational energy (Hartree): 0.169878
Internal energy at 0 K (Hartree): -403.21372
Internal energy at 298.15 K (Hartree): -403.203863
Enthalpy at 298.15 K (Hartree): -403.202919
Free energy at 298.15 K (Hartree): -403.249086
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1967.1610213571
Atomization energy at 298.15 K (kcal/mol): -1978.7511125871
Atomization enthalpy at 298.15 K (kcal/mol): -1990.01301661
Atomization free energy at 298.15 K (kcal/mol): -1833.105018669