Molecule SMILES: CCC(=O)CN1CC1
Rotational constants A, B, C (GHz): 3.38117, 1.35232, 1.14792
Dipole moment mu (Debye): 2.0564
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1120.843
Zero-point vibrational energy (Hartree): 0.164
Internal energy at 0 K (Hartree): -365.045299
Internal energy at 298.15 K (Hartree): -365.036243
Enthalpy at 298.15 K (Hartree): -365.035299
Free energy at 298.15 K (Hartree): -365.08046
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1765.3233790161
Atomization energy at 298.15 K (kcal/mol): -1776.526924702
Atomization enthalpy at 298.15 K (kcal/mol): -1787.196460229
Atomization free energy at 298.15 K (kcal/mol): -1640.265855388