Molecule SMILES: CN1CCCOC(=O)C1
Rotational constants A, B, C (GHz): 2.16385, 1.72624, 1.16032
Dipole moment mu (Debye): 4.1224
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1112.5753
Zero-point vibrational energy (Hartree): 0.172262
Internal energy at 0 K (Hartree): -440.307794
Internal energy at 298.15 K (Hartree): -440.299207
Enthalpy at 298.15 K (Hartree): -440.298262
Free energy at 298.15 K (Hartree): -440.341043
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1889.51745026
Atomization energy at 298.15 K (kcal/mol): -1901.9038504111
Atomization enthalpy at 298.15 K (kcal/mol): -1913.165126925
Atomization free energy at 298.15 K (kcal/mol): -1753.876987347