Molecule SMILES: CC1=CC(O)COC1=N
Rotational constants A, B, C (GHz): 2.81619, 1.35795, 0.95319
Dipole moment mu (Debye): 2.7833
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1214.3882
Zero-point vibrational energy (Hartree): 0.147756
Internal energy at 0 K (Hartree): -439.106306
Internal energy at 298.15 K (Hartree): -439.097509
Enthalpy at 298.15 K (Hartree): -439.096565
Free energy at 298.15 K (Hartree): -439.139721
Heat capacity at 298.15 K (cal/mol K): 32.824
Atomization energy at 0 K (kcal/mol): -1763.4245367821
Atomization energy at 298.15 K (kcal/mol): -1773.902054555
Atomization enthalpy at 298.15 K (kcal/mol): -1783.9779665681
Atomization free energy at 298.15 K (kcal/mol): -1641.259202135