Molecule SMILES: CCC(CO)N1CC1C
Rotational constants A, B, C (GHz): 1.77602, 1.3764, 0.93874
Dipole moment mu (Debye): 2.6671
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1397.6605
Zero-point vibrational energy (Hartree): 0.216291
Internal energy at 0 K (Hartree): -405.518961
Internal energy at 298.15 K (Hartree): -405.508449
Enthalpy at 298.15 K (Hartree): -405.507505
Free energy at 298.15 K (Hartree): -405.554448
Heat capacity at 298.15 K (cal/mol K): 39.258
Atomization energy at 0 K (kcal/mol): -2158.017256198
Atomization energy at 298.15 K (kcal/mol): -2172.750540009
Atomization enthalpy at 298.15 K (kcal/mol): -2186.384428052
Atomization free energy at 298.15 K (kcal/mol): -1997.295258555