Molecule SMILES: CCN1C(=O)CC1(C)C
Rotational constants A, B, C (GHz): 1.77162, 1.60958, 1.09111
Dipole moment mu (Debye): 3.8843
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1256.4654
Zero-point vibrational energy (Hartree): 0.192272
Internal energy at 0 K (Hartree): -404.391347
Internal energy at 298.15 K (Hartree): -404.381104
Enthalpy at 298.15 K (Hartree): -404.38016
Free energy at 298.15 K (Hartree): -404.426758
Heat capacity at 298.15 K (cal/mol K): 37.746
Atomization energy at 0 K (kcal/mol): -2078.280942586
Atomization energy at 298.15 K (kcal/mol): -2091.40592083
Atomization enthalpy at 298.15 K (kcal/mol): -2103.853816863
Atomization free energy at 298.15 K (kcal/mol): -1930.882216031