Molecule SMILES: CN=c1ccoc(n1)O
Rotational constants A, B, C (GHz): 3.05517, 1.35568, 0.94446
Dipole moment mu (Debye): 4.0344
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1180.1949
Zero-point vibrational energy (Hartree): 0.11312
Internal energy at 0 K (Hartree): -453.978836
Internal energy at 298.15 K (Hartree): -453.970855
Enthalpy at 298.15 K (Hartree): -453.969911
Free energy at 298.15 K (Hartree): -454.011762
Heat capacity at 298.15 K (cal/mol K): 29.293
Atomization energy at 0 K (kcal/mol): -1535.1744131221
Atomization energy at 298.15 K (kcal/mol): -1543.497692498
Atomization enthalpy at 298.15 K (kcal/mol): -1551.7946164961
Atomization free energy at 298.15 K (kcal/mol): -1432.450562313