Molecule SMILES: C1C(CO1)COC(=O)N
Rotational constants A, B, C (GHz): 4.75407, 0.73389, 0.67927
Dipole moment mu (Debye): 3.2348
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1622.9478
Zero-point vibrational energy (Hartree): 0.14727
Internal energy at 0 K (Hartree): -476.239841
Internal energy at 298.15 K (Hartree): -476.230404
Enthalpy at 298.15 K (Hartree): -476.22946
Free energy at 298.15 K (Hartree): -476.276457
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -1710.5430983341
Atomization energy at 298.15 K (kcal/mol): -1720.618382838
Atomization enthalpy at 298.15 K (kcal/mol): -1730.694294851
Atomization free energy at 298.15 K (kcal/mol): -1590.130396324