Molecule SMILES: CC1CN(C1)CC=O
Rotational constants A, B, C (GHz): 5.88059, 0.96531, 0.91322
Dipole moment mu (Debye): 3.0036
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1296.8608
Zero-point vibrational energy (Hartree): 0.163856
Internal energy at 0 K (Hartree): -365.045576
Internal energy at 298.15 K (Hartree): -365.036883
Enthalpy at 298.15 K (Hartree): -365.035939
Free energy at 298.15 K (Hartree): -365.079594
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1765.497199009
Atomization energy at 298.15 K (kcal/mol): -1776.928530462
Atomization enthalpy at 298.15 K (kcal/mol): -1787.598065989
Atomization free energy at 298.15 K (kcal/mol): -1639.722432594