Molecule SMILES: CC12NC(=O)C1C2C=O
Rotational constants A, B, C (GHz): 1.98627, 1.88005, 1.26229
Dipole moment mu (Debye): 4.809
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1034.6172
Zero-point vibrational energy (Hartree): 0.122899
Internal energy at 0 K (Hartree): -437.888933
Internal energy at 298.15 K (Hartree): -437.880596
Enthalpy at 298.15 K (Hartree): -437.879652
Free energy at 298.15 K (Hartree): -437.922066
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1627.3636428391
Atomization energy at 298.15 K (kcal/mol): -1636.352709264
Atomization enthalpy at 298.15 K (kcal/mol): -1645.242629267
Atomization free energy at 298.15 K (kcal/mol): -1518.392312426