Molecule SMILES: CC(C)C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.59708, 1.34918, 1.27312
Dipole moment mu (Debye): 2.8028
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1080.7125
Zero-point vibrational energy (Hartree): 0.164106
Internal energy at 0 K (Hartree): -365.069955
Internal energy at 298.15 K (Hartree): -365.060878
Enthalpy at 298.15 K (Hartree): -365.059934
Free energy at 298.15 K (Hartree): -365.10439
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1780.79524092
Atomization energy at 298.15 K (kcal/mol): -1791.985608917
Atomization enthalpy at 298.15 K (kcal/mol): -1802.655144444
Atomization free energy at 298.15 K (kcal/mol): -1655.2821457581