Molecule SMILES: c1c(c(=O)ocn1)C=O
Rotational constants A, B, C (GHz): 3.23863, 1.50808, 1.02895
Dipole moment mu (Debye): 4.4014
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.1036
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1035.4185
Zero-point vibrational energy (Hartree): 0.077663
Internal energy at 0 K (Hartree): -472.683564
Internal energy at 298.15 K (Hartree): -472.676404
Enthalpy at 298.15 K (Hartree): -472.675459
Free energy at 298.15 K (Hartree): -472.71575
Heat capacity at 298.15 K (cal/mol K): 25.486
Atomization energy at 0 K (kcal/mol): -1362.502134083
Atomization energy at 298.15 K (kcal/mol): -1368.6749401161
Atomization enthalpy at 298.15 K (kcal/mol): -1375.19224859
Atomization free energy at 298.15 K (kcal/mol): -1279.422452519