Molecule SMILES: N=C1OC23CC(C2)OC13
Rotational constants A, B, C (GHz): 3.67086, 1.5798, 1.37967
Dipole moment mu (Debye): 3.1602
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 937.7442
Zero-point vibrational energy (Hartree): 0.125793
Internal energy at 0 K (Hartree): -437.804325
Internal energy at 298.15 K (Hartree): -437.797936
Enthalpy at 298.15 K (Hartree): -437.796992
Free energy at 298.15 K (Hartree): -437.834929
Heat capacity at 298.15 K (cal/mol K): 26.572
Atomization energy at 0 K (kcal/mol): -1574.2713613671
Atomization energy at 298.15 K (kcal/mol): -1584.482815324
Atomization enthalpy at 298.15 K (kcal/mol): -1593.372735327
Atomization free energy at 298.15 K (kcal/mol): -1463.713060693