Molecule SMILES: N=C1NC23CC4C2OC134
Rotational constants A, B, C (GHz): 3.38594, 1.78705, 1.5507
Dipole moment mu (Debye): 4.0497
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 871.5045
Zero-point vibrational energy (Hartree): 0.112551
Internal energy at 0 K (Hartree): -416.632659
Internal energy at 298.15 K (Hartree): -416.626091
Enthalpy at 298.15 K (Hartree): -416.625146
Free energy at 298.15 K (Hartree): -416.663355
Heat capacity at 298.15 K (cal/mol K): 26.859
Atomization energy at 0 K (kcal/mol): -1454.621082792
Atomization energy at 298.15 K (kcal/mol): -1463.831659894
Atomization enthalpy at 298.15 K (kcal/mol): -1472.127956383
Atomization free energy at 298.15 K (kcal/mol): -1350.753910585