Molecule SMILES: CN1CC1COC(C)=O
Rotational constants A, B, C (GHz): 3.22877, 0.97914, 0.86225
Dipole moment mu (Debye): 1.5149
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1415.2486
Zero-point vibrational energy (Hartree): 0.168579
Internal energy at 0 K (Hartree): -440.287419
Internal energy at 298.15 K (Hartree): -440.277277
Enthalpy at 298.15 K (Hartree): -440.276333
Free energy at 298.15 K (Hartree): -440.324388
Heat capacity at 298.15 K (cal/mol K): 35.371
Atomization energy at 0 K (kcal/mol): -1876.731954385
Atomization energy at 298.15 K (kcal/mol): -1888.1425780411
Atomization enthalpy at 298.15 K (kcal/mol): -1899.404482064
Atomization free energy at 298.15 K (kcal/mol): -1743.425824952