Molecule SMILES: CC1(CCC(=O)CN1)C
Rotational constants A, B, C (GHz): 2.99916, 1.182, 1.08006
Dipole moment mu (Debye): 2.7027
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1237.2133
Zero-point vibrational energy (Hartree): 0.194529
Internal energy at 0 K (Hartree): -404.379513
Internal energy at 298.15 K (Hartree): -404.370315
Enthalpy at 298.15 K (Hartree): -404.36937
Free energy at 298.15 K (Hartree): -404.413001
Heat capacity at 298.15 K (cal/mol K): 36.083
Atomization energy at 0 K (kcal/mol): -2070.85500108
Atomization energy at 298.15 K (kcal/mol): -2084.6357262291
Atomization enthalpy at 298.15 K (kcal/mol): -2097.082994753
Atomization free energy at 298.15 K (kcal/mol): -1922.2495747181