Molecule SMILES: CN1C2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.60522, 2.1893, 1.71401
Dipole moment mu (Debye): 2.2018
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 861.6041
Zero-point vibrational energy (Hartree): 0.140509
Internal energy at 0 K (Hartree): -363.838016
Internal energy at 298.15 K (Hartree): -363.829919
Enthalpy at 298.15 K (Hartree): -363.828975
Free energy at 298.15 K (Hartree): -363.870278
Heat capacity at 298.15 K (cal/mol K): 29.82
Atomization energy at 0 K (kcal/mol): -1635.594050883
Atomization energy at 298.15 K (kcal/mol): -1645.6222722121
Atomization enthalpy at 298.15 K (kcal/mol): -1655.105815729
Atomization free energy at 298.15 K (kcal/mol): -1522.088340436