Molecule SMILES: Cc1c(c(n[nH]1)N)OC
Rotational constants A, B, C (GHz): 2.01242, 1.80595, 1.00988
Dipole moment mu (Debye): 1.3162
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1180.414
Zero-point vibrational energy (Hartree): 0.147854
Internal energy at 0 K (Hartree): -435.276964
Internal energy at 298.15 K (Hartree): -435.267275
Enthalpy at 298.15 K (Hartree): -435.266331
Free energy at 298.15 K (Hartree): -435.311494
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -1709.6388578651
Atomization energy at 298.15 K (kcal/mol): -1719.556010101
Atomization enthalpy at 298.15 K (kcal/mol): -1729.631922114
Atomization free energy at 298.15 K (kcal/mol): -1587.813005587