Molecule SMILES: CCC1CN1C(C)=O
Rotational constants A, B, C (GHz): 3.15763, 1.60964, 1.18312
Dipole moment mu (Debye): 3.1893
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1070.7403
Zero-point vibrational energy (Hartree): 0.163773
Internal energy at 0 K (Hartree): -365.074879
Internal energy at 298.15 K (Hartree): -365.065753
Enthalpy at 298.15 K (Hartree): -365.064809
Free energy at 298.15 K (Hartree): -365.108889
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1783.885095236
Atomization energy at 298.15 K (kcal/mol): -1795.044715292
Atomization enthalpy at 298.15 K (kcal/mol): -1805.714250819
Atomization free energy at 298.15 K (kcal/mol): -1658.105308749