Molecule SMILES: CCC1(O)CN2C(C)C12
Rotational constants A, B, C (GHz): 2.56057, 1.3383, 1.08399
Dipole moment mu (Debye): 2.5506
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1231.276
Zero-point vibrational energy (Hartree): 0.192712
Internal energy at 0 K (Hartree): -404.300069
Internal energy at 298.15 K (Hartree): -404.290413
Enthalpy at 298.15 K (Hartree): -404.289469
Free energy at 298.15 K (Hartree): -404.334094
Heat capacity at 298.15 K (cal/mol K): 37.065
Atomization energy at 0 K (kcal/mol): -2021.0031760841
Atomization energy at 298.15 K (kcal/mol): -2034.496502111
Atomization enthalpy at 298.15 K (kcal/mol): -2046.944398144
Atomization free energy at 298.15 K (kcal/mol): -1872.734722055