Molecule SMILES: CN1CC=CCC(=O)C1
Rotational constants A, B, C (GHz): 2.26042, 1.57162, 1.01334
Dipole moment mu (Debye): 3.0096
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1204.3624
Zero-point vibrational energy (Hartree): 0.171367
Internal energy at 0 K (Hartree): -403.150867
Internal energy at 298.15 K (Hartree): -403.142131
Enthalpy at 298.15 K (Hartree): -403.141187
Free energy at 298.15 K (Hartree): -403.184529
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1927.72019818
Atomization energy at 298.15 K (kcal/mol): -1940.0137269991
Atomization enthalpy at 298.15 K (kcal/mol): -1951.275631022
Atomization free energy at 298.15 K (kcal/mol): -1792.594920156