Molecule SMILES: CC1C(O)C1NC=O
Rotational constants A, B, C (GHz): 3.51626, 1.32766, 1.17881
Dipole moment mu (Debye): 3.671
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1061.8754
Zero-point vibrational energy (Hartree): 0.141219
Internal energy at 0 K (Hartree): -401.002699
Internal energy at 298.15 K (Hartree): -400.993945
Enthalpy at 298.15 K (Hartree): -400.993001
Free energy at 298.15 K (Hartree): -401.036623
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1602.2582627671
Atomization energy at 298.15 K (kcal/mol): -1611.873583174
Atomization enthalpy at 298.15 K (kcal/mol): -1621.357126691
Atomization free energy at 298.15 K (kcal/mol): -1489.539448606