Molecule SMILES: CCC1(CO)C2CCN12
Rotational constants A, B, C (GHz): 2.39919, 1.41624, 1.14343
Dipole moment mu (Debye): 2.6209
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1191.96
Zero-point vibrational energy (Hartree): 0.194793
Internal energy at 0 K (Hartree): -404.299745
Internal energy at 298.15 K (Hartree): -404.290625
Enthalpy at 298.15 K (Hartree): -404.28968
Free energy at 298.15 K (Hartree): -404.333331
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -2020.799863168
Atomization energy at 298.15 K (kcal/mol): -2034.629534019
Atomization enthalpy at 298.15 K (kcal/mol): -2047.076802543
Atomization free energy at 298.15 K (kcal/mol): -1872.255932688