Molecule SMILES: CC12NC1C1(OC21)C=O
Rotational constants A, B, C (GHz): 4.01267, 1.13821, 1.1228
Dipole moment mu (Debye): 5.2725
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1131.356
Zero-point vibrational energy (Hartree): 0.121451
Internal energy at 0 K (Hartree): -437.78861
Internal energy at 298.15 K (Hartree): -437.780496
Enthalpy at 298.15 K (Hartree): -437.779552
Free energy at 298.15 K (Hartree): -437.821289
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1564.4100574321
Atomization energy at 298.15 K (kcal/mol): -1573.5390583641
Atomization enthalpy at 298.15 K (kcal/mol): -1582.428978367
Atomization free energy at 298.15 K (kcal/mol): -1455.153837933