Molecule SMILES: CC1C(NC1C=O)C=O
Rotational constants A, B, C (GHz): 3.24832, 1.05853, 0.89496
Dipole moment mu (Debye): 2.1557
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1294.1866
Zero-point vibrational energy (Hartree): 0.145338
Internal energy at 0 K (Hartree): -439.079107
Internal energy at 298.15 K (Hartree): -439.06977
Enthalpy at 298.15 K (Hartree): -439.068826
Free energy at 298.15 K (Hartree): -439.114283
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1746.3569194911
Atomization energy at 298.15 K (kcal/mol): -1756.4955824041
Atomization enthalpy at 298.15 K (kcal/mol): -1766.571494417
Atomization free energy at 298.15 K (kcal/mol): -1625.296628193