Molecule SMILES: CCC(O)C(C)N1CC1
Rotational constants A, B, C (GHz): 2.43426, 1.09582, 0.89088
Dipole moment mu (Debye): 2.5968
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1451.5495
Zero-point vibrational energy (Hartree): 0.215765
Internal energy at 0 K (Hartree): -405.524588
Internal energy at 298.15 K (Hartree): -405.514038
Enthalpy at 298.15 K (Hartree): -405.513093
Free energy at 298.15 K (Hartree): -405.559993
Heat capacity at 298.15 K (cal/mol K): 39.444
Atomization energy at 0 K (kcal/mol): -2161.5482493411
Atomization energy at 298.15 K (kcal/mol): -2176.2576878101
Atomization enthalpy at 298.15 K (kcal/mol): -2189.8909483441
Atomization free energy at 298.15 K (kcal/mol): -2000.7747959601