Molecule SMILES: N=COC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 5.02532, 0.8331, 0.71463
Dipole moment mu (Debye): 3.9602
Isotropic polarizability alpha (Bohr^3): 60.11
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.1364
HOMO-LUMO gap (Hartree): 0.1293
Electronic spatial extent r2 (Bohr^2): 1438.4025
Zero-point vibrational energy (Hartree): 0.073679
Internal energy at 0 K (Hartree): -509.777783
Internal energy at 298.15 K (Hartree): -509.768676
Enthalpy at 298.15 K (Hartree): -509.767732
Free energy at 298.15 K (Hartree): -509.814372
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1284.9495517911
Atomization energy at 298.15 K (kcal/mol): -1289.899970292
Atomization enthalpy at 298.15 K (kcal/mol): -1296.4179062751
Atomization free energy at 298.15 K (kcal/mol): -1204.376768682