Molecule SMILES: N=C1OCOC(=O)C1=O
Rotational constants A, B, C (GHz): 2.50127, 1.83408, 1.1338
Dipole moment mu (Debye): 4.8689
Isotropic polarizability alpha (Bohr^3): 57.63
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.1207
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 979.0721
Zero-point vibrational energy (Hartree): 0.077497
Internal energy at 0 K (Hartree): -509.787995
Internal energy at 298.15 K (Hartree): -509.780682
Enthalpy at 298.15 K (Hartree): -509.779738
Free energy at 298.15 K (Hartree): -509.820465
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1291.3576736991
Atomization energy at 298.15 K (kcal/mol): -1297.433843346
Atomization enthalpy at 298.15 K (kcal/mol): -1303.951779329
Atomization free energy at 298.15 K (kcal/mol): -1208.200181019