Molecule SMILES: CCCC1C2C(O)CN12
Rotational constants A, B, C (GHz): 2.82542, 1.00822, 0.8993
Dipole moment mu (Debye): 1.7243
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1429.2356
Zero-point vibrational energy (Hartree): 0.193956
Internal energy at 0 K (Hartree): -404.299497
Internal energy at 298.15 K (Hartree): -404.290017
Enthalpy at 298.15 K (Hartree): -404.289073
Free energy at 298.15 K (Hartree): -404.334164
Heat capacity at 298.15 K (cal/mol K): 35.651
Atomization energy at 0 K (kcal/mol): -2020.644240936
Atomization energy at 298.15 K (kcal/mol): -2034.2480085471
Atomization enthalpy at 298.15 K (kcal/mol): -2046.69590458
Atomization free energy at 298.15 K (kcal/mol): -1872.7786476851