Molecule SMILES: O=CC12OCC1NC2=O
Rotational constants A, B, C (GHz): 2.12319, 1.85471, 1.34473
Dipole moment mu (Debye): 4.8215
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 967.3239
Zero-point vibrational energy (Hartree): 0.099801
Internal energy at 0 K (Hartree): -473.810851
Internal energy at 298.15 K (Hartree): -473.803044
Enthalpy at 298.15 K (Hartree): -473.8021
Free energy at 298.15 K (Hartree): -473.843943
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1442.0332522521
Atomization energy at 298.15 K (kcal/mol): -1449.57716545
Atomization enthalpy at 298.15 K (kcal/mol): -1457.281093443
Atomization free energy at 298.15 K (kcal/mol): -1346.15113207