Molecule SMILES: CCC1CN2C(CO)C12
Rotational constants A, B, C (GHz): 2.66684, 1.04536, 0.91113
Dipole moment mu (Debye): 2.1741
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1403.2193
Zero-point vibrational energy (Hartree): 0.194271
Internal energy at 0 K (Hartree): -404.292588
Internal energy at 298.15 K (Hartree): -404.283056
Enthalpy at 298.15 K (Hartree): -404.282112
Free energy at 298.15 K (Hartree): -404.327405
Heat capacity at 298.15 K (cal/mol K): 35.596
Atomization energy at 0 K (kcal/mol): -2016.3087812551
Atomization energy at 298.15 K (kcal/mol): -2029.8799183981
Atomization enthalpy at 298.15 K (kcal/mol): -2042.327814431
Atomization free energy at 298.15 K (kcal/mol): -1868.537314354