Molecule SMILES: CCC1C2N(C)CC12O
Rotational constants A, B, C (GHz): 2.01587, 1.50029, 1.01542
Dipole moment mu (Debye): 2.0253
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1273.0244
Zero-point vibrational energy (Hartree): 0.192578
Internal energy at 0 K (Hartree): -404.293441
Internal energy at 298.15 K (Hartree): -404.283608
Enthalpy at 298.15 K (Hartree): -404.282663
Free energy at 298.15 K (Hartree): -404.327705
Heat capacity at 298.15 K (cal/mol K): 37.095
Atomization energy at 0 K (kcal/mol): -2016.844046432
Atomization energy at 298.15 K (kcal/mol): -2030.2263033661
Atomization enthalpy at 298.15 K (kcal/mol): -2042.67357189
Atomization free energy at 298.15 K (kcal/mol): -1868.725567054