Molecule SMILES: CC(O)CC(C)N1CC1
Rotational constants A, B, C (GHz): 2.43559, 1.05695, 0.85581
Dipole moment mu (Debye): 1.3622
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1487.1054
Zero-point vibrational energy (Hartree): 0.215461
Internal energy at 0 K (Hartree): -405.522733
Internal energy at 298.15 K (Hartree): -405.512093
Enthalpy at 298.15 K (Hartree): -405.511149
Free energy at 298.15 K (Hartree): -405.558149
Heat capacity at 298.15 K (cal/mol K): 39.856
Atomization energy at 0 K (kcal/mol): -2160.3842201461
Atomization energy at 298.15 K (kcal/mol): -2175.037182805
Atomization enthalpy at 298.15 K (kcal/mol): -2188.671070848
Atomization free energy at 298.15 K (kcal/mol): -1999.617669364