Molecule SMILES: Cc1c(c(ncn1)C)O
Rotational constants A, B, C (GHz): 2.43382, 1.79068, 1.04502
Dipole moment mu (Debye): 3.0025
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1118.7492
Zero-point vibrational energy (Hartree): 0.136003
Internal energy at 0 K (Hartree): -418.079481
Internal energy at 298.15 K (Hartree): -418.070817
Enthalpy at 298.15 K (Hartree): -418.069873
Free energy at 298.15 K (Hartree): -418.112749
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1734.663289276
Atomization energy at 298.15 K (kcal/mol): -1744.335713002
Atomization enthalpy at 298.15 K (kcal/mol): -1753.81862901
Atomization free energy at 298.15 K (kcal/mol): -1619.039108445