Molecule SMILES: CCC(O)C1C2CCN12
Rotational constants A, B, C (GHz): 3.27343, 1.00575, 0.94303
Dipole moment mu (Debye): 1.5605
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1381.6486
Zero-point vibrational energy (Hartree): 0.193966
Internal energy at 0 K (Hartree): -404.298261
Internal energy at 298.15 K (Hartree): -404.288737
Enthalpy at 298.15 K (Hartree): -404.287793
Free energy at 298.15 K (Hartree): -404.332855
Heat capacity at 298.15 K (cal/mol K): 35.696
Atomization energy at 0 K (kcal/mol): -2019.8686398121
Atomization energy at 298.15 K (kcal/mol): -2033.4447970271
Atomization enthalpy at 298.15 K (kcal/mol): -2045.89269306
Atomization free energy at 298.15 K (kcal/mol): -1871.957238404