Molecule SMILES: CC(CC1CO1)C(N)=O
Rotational constants A, B, C (GHz): 3.11014, 0.84607, 0.79331
Dipole moment mu (Debye): 1.8922
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1517.1312
Zero-point vibrational energy (Hartree): 0.169132
Internal energy at 0 K (Hartree): -440.30094
Internal energy at 298.15 K (Hartree): -440.290546
Enthalpy at 298.15 K (Hartree): -440.289601
Free energy at 298.15 K (Hartree): -440.338264
Heat capacity at 298.15 K (cal/mol K): 36.372
Atomization energy at 0 K (kcal/mol): -1885.2165035741
Atomization energy at 298.15 K (kcal/mol): -1896.468994962
Atomization enthalpy at 298.15 K (kcal/mol): -1907.7302714761
Atomization free energy at 298.15 K (kcal/mol): -1752.133139836