Molecule SMILES: CC(CN1CC1)C=O
Rotational constants A, B, C (GHz): 4.66116, 1.05771, 0.9192
Dipole moment mu (Debye): 3.2361
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1260.4403
Zero-point vibrational energy (Hartree): 0.163415
Internal energy at 0 K (Hartree): -365.037348
Internal energy at 298.15 K (Hartree): -365.028298
Enthalpy at 298.15 K (Hartree): -365.027354
Free energy at 298.15 K (Hartree): -365.0722
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1760.334054957
Atomization energy at 298.15 K (kcal/mol): -1771.541365697
Atomization enthalpy at 298.15 K (kcal/mol): -1782.210901224
Atomization free energy at 298.15 K (kcal/mol): -1635.082631048