Molecule SMILES: CC1(C2CC1O2)C(N)=O
Rotational constants A, B, C (GHz): 2.84876, 1.61377, 1.17362
Dipole moment mu (Debye): 2.6534
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1052.356
Zero-point vibrational energy (Hartree): 0.147313
Internal energy at 0 K (Hartree): -439.045914
Internal energy at 298.15 K (Hartree): -439.037622
Enthalpy at 298.15 K (Hartree): -439.036678
Free energy at 298.15 K (Hartree): -439.079232
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1725.5280132541
Atomization energy at 298.15 K (kcal/mol): -1736.322423072
Atomization enthalpy at 298.15 K (kcal/mol): -1746.398335085
Atomization free energy at 298.15 K (kcal/mol): -1603.301810234