Molecule SMILES: COC1COC1=N
Rotational constants A, B, C (GHz): 4.38748, 2.39241, 1.65451
Dipole moment mu (Debye): 1.6477
Isotropic polarizability alpha (Bohr^3): 55.21
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 738.5719
Zero-point vibrational energy (Hartree): 0.113208
Internal energy at 0 K (Hartree): -361.692023
Internal energy at 298.15 K (Hartree): -361.685066
Enthalpy at 298.15 K (Hartree): -361.684122
Free energy at 298.15 K (Hartree): -361.723232
Heat capacity at 298.15 K (cal/mol K): 24.279
Atomization energy at 0 K (kcal/mol): -1311.4969475451
Atomization energy at 298.15 K (kcal/mol): -1319.573615884
Atomization enthalpy at 298.15 K (kcal/mol): -1327.278798895
Atomization free energy at 298.15 K (kcal/mol): -1219.572526626