Molecule SMILES: CN1CCC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.47425, 1.50114, 1.17975
Dipole moment mu (Debye): 3.5153
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1136.0394
Zero-point vibrational energy (Hartree): 0.170751
Internal energy at 0 K (Hartree): -440.341121
Internal energy at 298.15 K (Hartree): -440.331705
Enthalpy at 298.15 K (Hartree): -440.330761
Free energy at 298.15 K (Hartree): -440.374896
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1910.430442703
Atomization energy at 298.15 K (kcal/mol): -1922.2966378931
Atomization enthalpy at 298.15 K (kcal/mol): -1933.558541916
Atomization free energy at 298.15 K (kcal/mol): -1775.120049524