Molecule SMILES: CC1CC11N(C)CC1=O
Rotational constants A, B, C (GHz): 2.15317, 1.61188, 1.09326
Dipole moment mu (Debye): 2.7701
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1177.1713
Zero-point vibrational energy (Hartree): 0.169113
Internal energy at 0 K (Hartree): -403.125523
Internal energy at 298.15 K (Hartree): -403.116312
Enthalpy at 298.15 K (Hartree): -403.115367
Free energy at 298.15 K (Hartree): -403.159359
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1911.816610084
Atomization energy at 298.15 K (kcal/mol): -1923.8120721281
Atomization enthalpy at 298.15 K (kcal/mol): -1935.073348642
Atomization free energy at 298.15 K (kcal/mol): -1776.800518626