Molecule SMILES: CC1CN(CC=O)C1C
Rotational constants A, B, C (GHz): 3.23481, 0.9511, 0.80867
Dipole moment mu (Debye): 2.9231
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1476.1304
Zero-point vibrational energy (Hartree): 0.191827
Internal energy at 0 K (Hartree): -404.338963
Internal energy at 298.15 K (Hartree): -404.328889
Enthalpy at 298.15 K (Hartree): -404.327944
Free energy at 298.15 K (Hartree): -404.37453
Heat capacity at 298.15 K (cal/mol K): 36.556
Atomization energy at 0 K (kcal/mol): -2045.40951113
Atomization energy at 298.15 K (kcal/mol): -2058.6405383951
Atomization enthalpy at 298.15 K (kcal/mol): -2071.087806919
Atomization free energy at 298.15 K (kcal/mol): -1898.108675979