Molecule SMILES: CC12CCN1C2C1CO1
Rotational constants A, B, C (GHz): 3.20296, 1.30529, 1.16143
Dipole moment mu (Debye): 1.2987
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1148.279
Zero-point vibrational energy (Hartree): 0.170674
Internal energy at 0 K (Hartree): -403.076264
Internal energy at 298.15 K (Hartree): -403.067737
Enthalpy at 298.15 K (Hartree): -403.066793
Free energy at 298.15 K (Hartree): -403.109411
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1880.906144253
Atomization energy at 298.15 K (kcal/mol): -1893.3308224531
Atomization enthalpy at 298.15 K (kcal/mol): -1904.592726476
Atomization free energy at 298.15 K (kcal/mol): -1745.4576990941