Molecule SMILES: OCCN1C=COC1=N
Rotational constants A, B, C (GHz): 2.96662, 1.26494, 0.95196
Dipole moment mu (Debye): 2.9887
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1209.3493
Zero-point vibrational energy (Hartree): 0.136332
Internal energy at 0 K (Hartree): -455.15679
Internal energy at 298.15 K (Hartree): -455.148116
Enthalpy at 298.15 K (Hartree): -455.147171
Free energy at 298.15 K (Hartree): -455.191206
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1646.499529794
Atomization energy at 298.15 K (kcal/mol): -1656.1650509211
Atomization enthalpy at 298.15 K (kcal/mol): -1665.64733942
Atomization free energy at 298.15 K (kcal/mol): -1531.339705623