Molecule SMILES: CC1(CC(=O)CN1C)C
Rotational constants A, B, C (GHz): 2.4059, 1.40415, 1.12184
Dipole moment mu (Debye): 2.9191
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1201.1683
Zero-point vibrational energy (Hartree): 0.192301
Internal energy at 0 K (Hartree): -404.375648
Internal energy at 298.15 K (Hartree): -404.365998
Enthalpy at 298.15 K (Hartree): -404.365053
Free energy at 298.15 K (Hartree): -404.409485
Heat capacity at 298.15 K (cal/mol K): 37.119
Atomization energy at 0 K (kcal/mol): -2068.429678795
Atomization energy at 298.15 K (kcal/mol): -2081.926769876
Atomization enthalpy at 298.15 K (kcal/mol): -2094.3740384
Atomization free energy at 298.15 K (kcal/mol): -1920.043253074