Molecule SMILES: O=CN1C2CC3OC3C12
Rotational constants A, B, C (GHz): 2.81037, 1.70229, 1.60703
Dipole moment mu (Debye): 4.599
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 900.8378
Zero-point vibrational energy (Hartree): 0.125363
Internal energy at 0 K (Hartree): -437.862161
Internal energy at 298.15 K (Hartree): -437.855229
Enthalpy at 298.15 K (Hartree): -437.854285
Free energy at 298.15 K (Hartree): -437.893539
Heat capacity at 298.15 K (cal/mol K): 26.97
Atomization energy at 0 K (kcal/mol): -1610.5639718911
Atomization energy at 298.15 K (kcal/mol): -1620.434688461
Atomization enthalpy at 298.15 K (kcal/mol): -1629.324608464
Atomization free energy at 298.15 K (kcal/mol): -1500.491363183