Molecule SMILES: CC(O)CC1CC(=O)N1
Rotational constants A, B, C (GHz): 4.23806, 0.7345, 0.72766
Dipole moment mu (Debye): 4.4314
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1624.7514
Zero-point vibrational energy (Hartree): 0.169644
Internal energy at 0 K (Hartree): -440.312098
Internal energy at 298.15 K (Hartree): -440.302381
Enthalpy at 298.15 K (Hartree): -440.301437
Free energy at 298.15 K (Hartree): -440.347387
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -1892.2182489961
Atomization energy at 298.15 K (kcal/mol): -1903.8955639771
Atomization enthalpy at 298.15 K (kcal/mol): -1915.157468
Atomization free energy at 298.15 K (kcal/mol): -1757.8579044431