Molecule SMILES: CC(=O)C12CCN1CC2
Rotational constants A, B, C (GHz): 2.58971, 1.47685, 1.26587
Dipole moment mu (Debye): 2.4922
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1101.1194
Zero-point vibrational energy (Hartree): 0.170332
Internal energy at 0 K (Hartree): -403.124146
Internal energy at 298.15 K (Hartree): -403.115287
Enthalpy at 298.15 K (Hartree): -403.114343
Free energy at 298.15 K (Hartree): -403.158527
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -1910.9525301911
Atomization energy at 298.15 K (kcal/mol): -1923.1688754031
Atomization enthalpy at 298.15 K (kcal/mol): -1934.430779426
Atomization free energy at 298.15 K (kcal/mol): -1776.278431138