Molecule SMILES: CC1C(O)C2C1C1CN21
Rotational constants A, B, C (GHz): 3.05829, 1.44125, 1.18341
Dipole moment mu (Debye): 2.6994
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1101.4831
Zero-point vibrational energy (Hartree): 0.171187
Internal energy at 0 K (Hartree): -403.069061
Internal energy at 298.15 K (Hartree): -403.060943
Enthalpy at 298.15 K (Hartree): -403.059998
Free energy at 298.15 K (Hartree): -403.101252
Heat capacity at 298.15 K (cal/mol K): 32.465
Atomization energy at 0 K (kcal/mol): -1876.386196926
Atomization energy at 298.15 K (kcal/mol): -1889.067526307
Atomization enthalpy at 298.15 K (kcal/mol): -1900.328802821
Atomization free energy at 298.15 K (kcal/mol): -1740.337853163