Molecule SMILES: COC1CC2C1OC2=N
Rotational constants A, B, C (GHz): 3.59813, 1.11818, 1.07268
Dipole moment mu (Debye): 3.3032
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1202.1365
Zero-point vibrational energy (Hartree): 0.147554
Internal energy at 0 K (Hartree): -439.051334
Internal energy at 298.15 K (Hartree): -439.043076
Enthalpy at 298.15 K (Hartree): -439.042132
Free energy at 298.15 K (Hartree): -439.084798
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1728.9291120341
Atomization energy at 298.15 K (kcal/mol): -1739.744857158
Atomization enthalpy at 298.15 K (kcal/mol): -1749.820769171
Atomization free energy at 298.15 K (kcal/mol): -1606.7945253281