Molecule SMILES: CC(CO)CCN1CC1
Rotational constants A, B, C (GHz): 4.79594, 0.5863, 0.56516
Dipole moment mu (Debye): 1.0712
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 2029.1565
Zero-point vibrational energy (Hartree): 0.215821
Internal energy at 0 K (Hartree): -405.513249
Internal energy at 298.15 K (Hartree): -405.502388
Enthalpy at 298.15 K (Hartree): -405.501444
Free energy at 298.15 K (Hartree): -405.550197
Heat capacity at 298.15 K (cal/mol K): 39.115
Atomization energy at 0 K (kcal/mol): -2154.43292479
Atomization energy at 298.15 K (kcal/mol): -2168.94720796
Atomization enthalpy at 298.15 K (kcal/mol): -2182.581096003
Atomization free energy at 298.15 K (kcal/mol): -1994.6277177961