Molecule SMILES: CCC(=O)C1CN1
Rotational constants A, B, C (GHz): 7.03182, 1.52911, 1.40342
Dipole moment mu (Debye): 2.4043
Isotropic polarizability alpha (Bohr^3): 61.98
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 897.8985
Zero-point vibrational energy (Hartree): 0.136271
Internal energy at 0 K (Hartree): -325.775843
Internal energy at 298.15 K (Hartree): -325.768181
Enthalpy at 298.15 K (Hartree): -325.767237
Free energy at 298.15 K (Hartree): -325.808102
Heat capacity at 298.15 K (cal/mol K): 26.782
Atomization energy at 0 K (kcal/mol): -1500.4279847741
Atomization energy at 298.15 K (kcal/mol): -1509.8399922651
Atomization enthalpy at 298.15 K (kcal/mol): -1518.731167286
Atomization free energy at 298.15 K (kcal/mol): -1396.047510205