Molecule SMILES: CC1C(=O)C(O)C11CN1
Rotational constants A, B, C (GHz): 2.04038, 1.77167, 1.10296
Dipole moment mu (Debye): 2.8423
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1117.2897
Zero-point vibrational energy (Hartree): 0.145545
Internal energy at 0 K (Hartree): -439.055595
Internal energy at 298.15 K (Hartree): -439.046219
Enthalpy at 298.15 K (Hartree): -439.045275
Free energy at 298.15 K (Hartree): -439.090012
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1731.6029278831
Atomization energy at 298.15 K (kcal/mol): -1741.717117945
Atomization enthalpy at 298.15 K (kcal/mol): -1751.793029958
Atomization free energy at 298.15 K (kcal/mol): -1610.066357254