Molecule SMILES: CC1(C2COC12)C(N)=O
Rotational constants A, B, C (GHz): 3.36274, 1.29804, 1.08402
Dipole moment mu (Debye): 3.2649
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1129.7434
Zero-point vibrational energy (Hartree): 0.147011
Internal energy at 0 K (Hartree): -439.074959
Internal energy at 298.15 K (Hartree): -439.066252
Enthalpy at 298.15 K (Hartree): -439.065307
Free energy at 298.15 K (Hartree): -439.108188
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1743.7540121591
Atomization energy at 298.15 K (kcal/mol): -1754.2880057421
Atomization enthalpy at 298.15 K (kcal/mol): -1764.3632902461
Atomization free energy at 298.15 K (kcal/mol): -1621.471960838