Molecule SMILES: C1C(=O)C(=O)COC=N1
Rotational constants A, B, C (GHz): 2.42326, 1.76987, 1.13741
Dipole moment mu (Debye): 3.5189
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1012.0643
Zero-point vibrational energy (Hartree): 0.100605
Internal energy at 0 K (Hartree): -473.832686
Internal energy at 298.15 K (Hartree): -473.82485
Enthalpy at 298.15 K (Hartree): -473.823906
Free energy at 298.15 K (Hartree): -473.866106
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1455.7349112671
Atomization energy at 298.15 K (kcal/mol): -1463.260626704
Atomization enthalpy at 298.15 K (kcal/mol): -1470.9645546971
Atomization free energy at 298.15 K (kcal/mol): -1360.058614037