Molecule SMILES: CC(O)CN1CC1
Rotational constants A, B, C (GHz): 5.90365, 1.56167, 1.33416
Dipole moment mu (Debye): 2.1208
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 936.0565
Zero-point vibrational energy (Hartree): 0.1588
Internal energy at 0 K (Hartree): -326.941692
Internal energy at 298.15 K (Hartree): -326.933626
Enthalpy at 298.15 K (Hartree): -326.932682
Free energy at 298.15 K (Hartree): -326.973925
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1604.157105001
Atomization energy at 298.15 K (kcal/mol): -1615.092704344
Atomization enthalpy at 298.15 K (kcal/mol): -1625.169871375
Atomization free energy at 298.15 K (kcal/mol): -1486.389353426