Molecule SMILES: CCCC(=O)N1CC1
Rotational constants A, B, C (GHz): 5.04521, 1.02816, 0.89377
Dipole moment mu (Debye): 2.8713
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1329.8409
Zero-point vibrational energy (Hartree): 0.164163
Internal energy at 0 K (Hartree): -365.069838
Internal energy at 298.15 K (Hartree): -365.060749
Enthalpy at 298.15 K (Hartree): -365.059805
Free energy at 298.15 K (Hartree): -365.10477
Heat capacity at 298.15 K (cal/mol K): 31.738
Atomization energy at 0 K (kcal/mol): -1780.7218223671
Atomization energy at 298.15 K (kcal/mol): -1791.904660256
Atomization enthalpy at 298.15 K (kcal/mol): -1802.574195783
Atomization free energy at 298.15 K (kcal/mol): -1655.520599178