Molecule SMILES: CNc1ccc(o1)CO
Rotational constants A, B, C (GHz): 2.91094, 1.11167, 0.8495
Dipole moment mu (Debye): 2.8228
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1361.2866
Zero-point vibrational energy (Hartree): 0.14755
Internal energy at 0 K (Hartree): -439.100318
Internal energy at 298.15 K (Hartree): -439.090955
Enthalpy at 298.15 K (Hartree): -439.090011
Free energy at 298.15 K (Hartree): -439.135499
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1759.6670128901
Atomization energy at 298.15 K (kcal/mol): -1769.7893605691
Atomization enthalpy at 298.15 K (kcal/mol): -1779.865272582
Atomization free energy at 298.15 K (kcal/mol): -1638.609859137