Molecule SMILES: CC1(O)C2C3CCC1N23
Rotational constants A, B, C (GHz): 2.82263, 1.6759, 1.47528
Dipole moment mu (Debye): 2.8033
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 987.8279
Zero-point vibrational energy (Hartree): 0.171956
Internal energy at 0 K (Hartree): -403.118717
Internal energy at 298.15 K (Hartree): -403.110823
Enthalpy at 298.15 K (Hartree): -403.109879
Free energy at 298.15 K (Hartree): -403.150422
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1907.5457838301
Atomization energy at 298.15 K (kcal/mol): -1920.367675227
Atomization enthalpy at 298.15 K (kcal/mol): -1931.62957925
Atomization free energy at 298.15 K (kcal/mol): -1771.192470693