Molecule SMILES: N=C1COCOC(=O)O1
Rotational constants A, B, C (GHz): 2.45487, 1.84191, 1.21768
Dipole moment mu (Debye): 2.7406
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 976.8286
Zero-point vibrational energy (Hartree): 0.101318
Internal energy at 0 K (Hartree): -510.987043
Internal energy at 298.15 K (Hartree): -510.979526
Enthalpy at 298.15 K (Hartree): -510.978582
Free energy at 298.15 K (Hartree): -511.019991
Heat capacity at 298.15 K (cal/mol K): 27.082
Atomization energy at 0 K (kcal/mol): -1415.9194652171
Atomization energy at 298.15 K (kcal/mol): -1423.6447285161
Atomization enthalpy at 298.15 K (kcal/mol): -1431.3486565091
Atomization free energy at 298.15 K (kcal/mol): -1319.690960067