Molecule SMILES: CCC(=O)CC1CN1
Rotational constants A, B, C (GHz): 4.07514, 1.13484, 0.95358
Dipole moment mu (Debye): 2.5118
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1250.9332
Zero-point vibrational energy (Hartree): 0.164254
Internal energy at 0 K (Hartree): -365.056366
Internal energy at 298.15 K (Hartree): -365.04727
Enthalpy at 298.15 K (Hartree): -365.046326
Free energy at 298.15 K (Hartree): -365.091533
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1772.2680211191
Atomization energy at 298.15 K (kcal/mol): -1783.446466445
Atomization enthalpy at 298.15 K (kcal/mol): -1794.116001972
Atomization free energy at 298.15 K (kcal/mol): -1647.214262545