Molecule SMILES: CCc1c(=O)occn1
Rotational constants A, B, C (GHz): 2.74062, 1.49542, 0.97901
Dipole moment mu (Debye): 2.4951
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1165.3165
Zero-point vibrational energy (Hartree): 0.124277
Internal energy at 0 K (Hartree): -437.940421
Internal energy at 298.15 K (Hartree): -437.932355
Enthalpy at 298.15 K (Hartree): -437.931411
Free energy at 298.15 K (Hartree): -437.973656
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1659.6728262311
Atomization energy at 298.15 K (kcal/mol): -1668.831947595
Atomization enthalpy at 298.15 K (kcal/mol): -1677.721867598
Atomization free energy at 298.15 K (kcal/mol): -1550.765501736