Molecule SMILES: N=COC1COC(=O)O1
Rotational constants A, B, C (GHz): 3.7757, 1.02696, 0.89144
Dipole moment mu (Debye): 4.9713
Isotropic polarizability alpha (Bohr^3): 60.7
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1252.6197
Zero-point vibrational energy (Hartree): 0.101104
Internal energy at 0 K (Hartree): -511.004323
Internal energy at 298.15 K (Hartree): -510.996435
Enthalpy at 298.15 K (Hartree): -510.995491
Free energy at 298.15 K (Hartree): -511.038283
Heat capacity at 298.15 K (cal/mol K): 27.148
Atomization energy at 0 K (kcal/mol): -1426.7628207371
Atomization energy at 298.15 K (kcal/mol): -1434.2552781971
Atomization enthalpy at 298.15 K (kcal/mol): -1441.9592061901
Atomization free energy at 298.15 K (kcal/mol): -1331.169354695