Molecule SMILES: CC1(C(=O)CCN1C)C
Rotational constants A, B, C (GHz): 2.18328, 1.6638, 1.21879
Dipole moment mu (Debye): 2.5585
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1139.4065
Zero-point vibrational energy (Hartree): 0.192648
Internal energy at 0 K (Hartree): -404.377416
Internal energy at 298.15 K (Hartree): -404.36766
Enthalpy at 298.15 K (Hartree): -404.366716
Free energy at 298.15 K (Hartree): -404.411386
Heat capacity at 298.15 K (cal/mol K): 37.073
Atomization energy at 0 K (kcal/mol): -2069.539114707
Atomization energy at 298.15 K (kcal/mol): -2082.969689834
Atomization enthalpy at 298.15 K (kcal/mol): -2095.417585867
Atomization free energy at 298.15 K (kcal/mol): -1921.236147683