Molecule SMILES: OC1CC2=CC(=N)OC12
Rotational constants A, B, C (GHz): 3.44037, 1.40753, 1.25523
Dipole moment mu (Debye): 4.9251
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1021.2638
Zero-point vibrational energy (Hartree): 0.125067
Internal energy at 0 K (Hartree): -437.86433
Internal energy at 298.15 K (Hartree): -437.856904
Enthalpy at 298.15 K (Hartree): -437.85596
Free energy at 298.15 K (Hartree): -437.896168
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1611.9250389121
Atomization energy at 298.15 K (kcal/mol): -1621.485766036
Atomization enthalpy at 298.15 K (kcal/mol): -1630.375686039
Atomization free energy at 298.15 K (kcal/mol): -1502.1410843441