Molecule SMILES: CC12CCC(O)CC1N2
Rotational constants A, B, C (GHz): 3.23292, 1.18493, 1.01502
Dipole moment mu (Debye): 2.4466
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1255.32
Zero-point vibrational energy (Hartree): 0.195869
Internal energy at 0 K (Hartree): -404.346026
Internal energy at 298.15 K (Hartree): -404.337272
Enthalpy at 298.15 K (Hartree): -404.336327
Free energy at 298.15 K (Hartree): -404.378852
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -2049.8416071971
Atomization energy at 298.15 K (kcal/mol): -2063.9009463421
Atomization enthalpy at 298.15 K (kcal/mol): -2076.348214866
Atomization free energy at 298.15 K (kcal/mol): -1900.8207698771