Molecule SMILES: CCc1cc(oc1N)N
Rotational constants A, B, C (GHz): 2.52307, 1.23583, 0.87965
Dipole moment mu (Debye): 1.898
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.1752
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1347.0897
Zero-point vibrational energy (Hartree): 0.159481
Internal energy at 0 K (Hartree): -419.239275
Internal energy at 298.15 K (Hartree): -419.229618
Enthalpy at 298.15 K (Hartree): -419.228674
Free energy at 298.15 K (Hartree): -419.273853
Heat capacity at 298.15 K (cal/mol K): 35.694
Atomization energy at 0 K (kcal/mol): -1834.5928425081
Atomization energy at 298.15 K (kcal/mol): -1845.4192552851
Atomization enthalpy at 298.15 K (kcal/mol): -1856.0881633031
Atomization free energy at 298.15 K (kcal/mol): -1706.419736695