Molecule SMILES: CC1=CC(=N)OC1CO
Rotational constants A, B, C (GHz): 2.03449, 1.54162, 0.92671
Dipole moment mu (Debye): 2.8373
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1250.9665
Zero-point vibrational energy (Hartree): 0.147593
Internal energy at 0 K (Hartree): -439.114811
Internal energy at 298.15 K (Hartree): -439.105978
Enthalpy at 298.15 K (Hartree): -439.105034
Free energy at 298.15 K (Hartree): -439.148517
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -1768.761500827
Atomization energy at 298.15 K (kcal/mol): -1779.216428276
Atomization enthalpy at 298.15 K (kcal/mol): -1789.292340289
Atomization free energy at 298.15 K (kcal/mol): -1646.7787712991