Molecule SMILES: CC1=CC(O)C(=N)OC1
Rotational constants A, B, C (GHz): 2.84173, 1.3558, 0.97921
Dipole moment mu (Debye): 3.6127
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1207.3893
Zero-point vibrational energy (Hartree): 0.147564
Internal energy at 0 K (Hartree): -439.104898
Internal energy at 298.15 K (Hartree): -439.096302
Enthalpy at 298.15 K (Hartree): -439.095358
Free energy at 298.15 K (Hartree): -439.138167
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1762.5410041101
Atomization energy at 298.15 K (kcal/mol): -1773.144651192
Atomization enthalpy at 298.15 K (kcal/mol): -1783.220563205
Atomization free energy at 298.15 K (kcal/mol): -1640.284053149