Molecule SMILES: CC(O)C1(C)CC(=N)O1
Rotational constants A, B, C (GHz): 2.5912, 1.31813, 1.11009
Dipole moment mu (Debye): 2.9713
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1191.4799
Zero-point vibrational energy (Hartree): 0.168978
Internal energy at 0 K (Hartree): -440.297805
Internal energy at 298.15 K (Hartree): -440.288287
Enthalpy at 298.15 K (Hartree): -440.287343
Free energy at 298.15 K (Hartree): -440.331881
Heat capacity at 298.15 K (cal/mol K): 36.247
Atomization energy at 0 K (kcal/mol): -1883.2492628591
Atomization energy at 298.15 K (kcal/mol): -1895.0514521311
Atomization enthalpy at 298.15 K (kcal/mol): -1906.313356154
Atomization free energy at 298.15 K (kcal/mol): -1748.1277498891