Molecule SMILES: Cc1c(cn(c1O)C)N
Rotational constants A, B, C (GHz): 2.44193, 1.5191, 0.94939
Dipole moment mu (Debye): 1.0319
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.1607
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1236.8821
Zero-point vibrational energy (Hartree): 0.158035
Internal energy at 0 K (Hartree): -419.236292
Internal energy at 298.15 K (Hartree): -419.22576
Enthalpy at 298.15 K (Hartree): -419.224816
Free energy at 298.15 K (Hartree): -419.27191
Heat capacity at 298.15 K (cal/mol K): 37.108
Atomization energy at 0 K (kcal/mol): -1832.720983161
Atomization energy at 298.15 K (kcal/mol): -1842.998325563
Atomization enthalpy at 298.15 K (kcal/mol): -1853.667233581
Atomization free energy at 298.15 K (kcal/mol): -1705.200486708