Molecule SMILES: N=COC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.69154, 1.06932, 1.03386
Dipole moment mu (Debye): 1.7157
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1166.4855
Zero-point vibrational energy (Hartree): 0.123833
Internal energy at 0 K (Hartree): -437.798683
Internal energy at 298.15 K (Hartree): -437.791281
Enthalpy at 298.15 K (Hartree): -437.790337
Free energy at 298.15 K (Hartree): -437.831224
Heat capacity at 298.15 K (cal/mol K): 28.104
Atomization energy at 0 K (kcal/mol): -1570.730955589
Atomization energy at 298.15 K (kcal/mol): -1580.3067429291
Atomization enthalpy at 298.15 K (kcal/mol): -1589.196662932
Atomization free energy at 298.15 K (kcal/mol): -1461.388139848