Molecule SMILES: CNc1cc(n(c1)C)O
Rotational constants A, B, C (GHz): 3.57945, 1.05421, 0.83095
Dipole moment mu (Debye): 0.7473
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.1557
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1393.0653
Zero-point vibrational energy (Hartree): 0.158679
Internal energy at 0 K (Hartree): -419.223916
Internal energy at 298.15 K (Hartree): -419.213827
Enthalpy at 298.15 K (Hartree): -419.212883
Free energy at 298.15 K (Hartree): -419.259496
Heat capacity at 298.15 K (cal/mol K): 35.906
Atomization energy at 0 K (kcal/mol): -1824.954931777
Atomization energy at 298.15 K (kcal/mol): -1835.510260666
Atomization enthalpy at 298.15 K (kcal/mol): -1846.179168684
Atomization free energy at 298.15 K (kcal/mol): -1697.410589982