Molecule SMILES: CN1CC(C)(O)C1=O
Rotational constants A, B, C (GHz): 3.17502, 1.6958, 1.44775
Dipole moment mu (Debye): 2.5298
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 947.1208
Zero-point vibrational energy (Hartree): 0.140387
Internal energy at 0 K (Hartree): -401.022664
Internal energy at 298.15 K (Hartree): -401.013691
Enthalpy at 298.15 K (Hartree): -401.012747
Free energy at 298.15 K (Hartree): -401.056027
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1614.7864799521
Atomization energy at 298.15 K (kcal/mol): -1624.264375888
Atomization enthalpy at 298.15 K (kcal/mol): -1633.747919405
Atomization free energy at 298.15 K (kcal/mol): -1501.715633242