Molecule SMILES: CC1(CO1)C(N)=O
Rotational constants A, B, C (GHz): 3.92809, 2.64102, 1.87376
Dipole moment mu (Debye): 2.143
Isotropic polarizability alpha (Bohr^3): 53.51
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 692.5005
Zero-point vibrational energy (Hartree): 0.112408
Internal energy at 0 K (Hartree): -361.733052
Internal energy at 298.15 K (Hartree): -361.72572
Enthalpy at 298.15 K (Hartree): -361.724776
Free energy at 298.15 K (Hartree): -361.764215
Heat capacity at 298.15 K (cal/mol K): 26.699
Atomization energy at 0 K (kcal/mol): -1337.243014306
Atomization energy at 298.15 K (kcal/mol): -1345.08436677
Atomization enthalpy at 298.15 K (kcal/mol): -1352.789549781
Atomization free energy at 298.15 K (kcal/mol): -1245.289727973