Molecule SMILES: N=C1COC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.9458, 1.56589, 1.08524
Dipole moment mu (Debye): 3.353
Isotropic polarizability alpha (Bohr^3): 58.34
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): -0.0903
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1013.3065
Zero-point vibrational energy (Hartree): 0.077487
Internal energy at 0 K (Hartree): -509.812023
Internal energy at 298.15 K (Hartree): -509.804705
Enthalpy at 298.15 K (Hartree): -509.803761
Free energy at 298.15 K (Hartree): -509.844572
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1306.4354599511
Atomization energy at 298.15 K (kcal/mol): -1312.508492053
Atomization enthalpy at 298.15 K (kcal/mol): -1319.026428036
Atomization free energy at 298.15 K (kcal/mol): -1223.327540482