Molecule SMILES: Cc1c([nH]nn1)COC
Rotational constants A, B, C (GHz): 3.3051, 1.03554, 0.80339
Dipole moment mu (Debye): 5.4754
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1416.9475
Zero-point vibrational energy (Hartree): 0.147389
Internal energy at 0 K (Hartree): -435.261298
Internal energy at 298.15 K (Hartree): -435.251894
Enthalpy at 298.15 K (Hartree): -435.250949
Free energy at 298.15 K (Hartree): -435.297185
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1699.8083018711
Atomization energy at 298.15 K (kcal/mol): -1709.9042941721
Atomization enthalpy at 298.15 K (kcal/mol): -1719.979578676
Atomization free energy at 298.15 K (kcal/mol): -1578.8339793061