Molecule SMILES: CC1OC1(C)CC(N)=O
Rotational constants A, B, C (GHz): 3.58744, 0.96243, 0.88514
Dipole moment mu (Debye): 3.4947
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1383.1367
Zero-point vibrational energy (Hartree): 0.168581
Internal energy at 0 K (Hartree): -440.317062
Internal energy at 298.15 K (Hartree): -440.306855
Enthalpy at 298.15 K (Hartree): -440.305911
Free energy at 298.15 K (Hartree): -440.352683
Heat capacity at 298.15 K (cal/mol K): 37.172
Atomization energy at 0 K (kcal/mol): -1895.3332036721
Atomization energy at 298.15 K (kcal/mol): -1906.7030392431
Atomization enthalpy at 298.15 K (kcal/mol): -1917.964943266
Atomization free energy at 298.15 K (kcal/mol): -1761.1811921071