Molecule SMILES: OC1CC23CC4C2C1N34
Rotational constants A, B, C (GHz): 4.08209, 1.55317, 1.39679
Dipole moment mu (Debye): 1.5151
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 952.0788
Zero-point vibrational energy (Hartree): 0.149556
Internal energy at 0 K (Hartree): -401.843732
Internal energy at 298.15 K (Hartree): -401.837056
Enthalpy at 298.15 K (Hartree): -401.836112
Free energy at 298.15 K (Hartree): -401.874494
Heat capacity at 298.15 K (cal/mol K): 27.919
Atomization energy at 0 K (kcal/mol): -1735.3328413791
Atomization energy at 298.15 K (kcal/mol): -1747.1419332501
Atomization enthalpy at 298.15 K (kcal/mol): -1757.217845263
Atomization free energy at 298.15 K (kcal/mol): -1611.7587490271