Molecule SMILES: CC(OC1CC1)C(N)=O
Rotational constants A, B, C (GHz): 2.87565, 0.9916, 0.88973
Dipole moment mu (Debye): 2.9046
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1400.4938
Zero-point vibrational energy (Hartree): 0.16916
Internal energy at 0 K (Hartree): -440.300318
Internal energy at 298.15 K (Hartree): -440.290343
Enthalpy at 298.15 K (Hartree): -440.289399
Free energy at 298.15 K (Hartree): -440.33594
Heat capacity at 298.15 K (cal/mol K): 36.449
Atomization energy at 0 K (kcal/mol): -1884.8261929761
Atomization energy at 298.15 K (kcal/mol): -1896.341610635
Atomization enthalpy at 298.15 K (kcal/mol): -1907.603514658
Atomization free energy at 298.15 K (kcal/mol): -1750.67480892