Molecule SMILES: CC(CO)C1CN1C
Rotational constants A, B, C (GHz): 3.1962, 1.3247, 1.0483
Dipole moment mu (Debye): 0.8309
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1184.6142
Zero-point vibrational energy (Hartree): 0.187022
Internal energy at 0 K (Hartree): -366.224763
Internal energy at 298.15 K (Hartree): -366.215124
Enthalpy at 298.15 K (Hartree): -366.21418
Free energy at 298.15 K (Hartree): -366.259001
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1877.596034278
Atomization energy at 298.15 K (kcal/mol): -1890.210847705
Atomization enthalpy at 298.15 K (kcal/mol): -1902.066375242
Atomization free energy at 298.15 K (kcal/mol): -1738.588358071