Molecule SMILES: CC1C(CN1C=O)C=O
Rotational constants A, B, C (GHz): 2.47672, 1.13456, 0.93289
Dipole moment mu (Debye): 3.9098
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1296.8874
Zero-point vibrational energy (Hartree): 0.145891
Internal energy at 0 K (Hartree): -439.106472
Internal energy at 298.15 K (Hartree): -439.097121
Enthalpy at 298.15 K (Hartree): -439.096177
Free energy at 298.15 K (Hartree): -439.141877
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1763.528703276
Atomization energy at 298.15 K (kcal/mol): -1773.6585810631
Atomization enthalpy at 298.15 K (kcal/mol): -1783.7344930761
Atomization free energy at 298.15 K (kcal/mol): -1642.6121115391