Molecule SMILES: CC12NC(=O)OC1C2O
Rotational constants A, B, C (GHz): 2.52764, 1.58971, 1.3023
Dipole moment mu (Debye): 5.1321
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1014.0722
Zero-point vibrational energy (Hartree): 0.123873
Internal energy at 0 K (Hartree): -475.046279
Internal energy at 298.15 K (Hartree): -475.038102
Enthalpy at 298.15 K (Hartree): -475.037158
Free energy at 298.15 K (Hartree): -475.078762
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1589.4238211901
Atomization energy at 298.15 K (kcal/mol): -1598.512661546
Atomization enthalpy at 298.15 K (kcal/mol): -1607.402581549
Atomization free energy at 298.15 K (kcal/mol): -1479.788586255