Molecule SMILES: N=C1OC2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.49912, 1.97182, 1.49351
Dipole moment mu (Debye): 3.9236
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 835.8512
Zero-point vibrational energy (Hartree): 0.101977
Internal energy at 0 K (Hartree): -436.560956
Internal energy at 298.15 K (Hartree): -436.555158
Enthalpy at 298.15 K (Hartree): -436.554214
Free energy at 298.15 K (Hartree): -436.590941
Heat capacity at 298.15 K (cal/mol K): 24.271
Atomization energy at 0 K (kcal/mol): -1421.89774346
Atomization energy at 298.15 K (kcal/mol): -1430.7029497481
Atomization enthalpy at 298.15 K (kcal/mol): -1438.406877741
Atomization free energy at 298.15 K (kcal/mol): -1324.321976487