Molecule SMILES: CC1C(N1C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.38521, 1.11482, 1.03766
Dipole moment mu (Debye): 2.6123
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1285.3906
Zero-point vibrational energy (Hartree): 0.144021
Internal energy at 0 K (Hartree): -439.070423
Internal energy at 298.15 K (Hartree): -439.060537
Enthalpy at 298.15 K (Hartree): -439.059593
Free energy at 298.15 K (Hartree): -439.105656
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -1740.9076313351
Atomization energy at 298.15 K (kcal/mol): -1750.7017918071
Atomization enthalpy at 298.15 K (kcal/mol): -1760.77770382
Atomization free energy at 298.15 K (kcal/mol): -1619.88310805