Molecule SMILES: OC12CC3CN4C1C2C34
Rotational constants A, B, C (GHz): 3.30244, 1.84113, 1.59715
Dipole moment mu (Debye): 2.4357
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 884.3592
Zero-point vibrational energy (Hartree): 0.15024
Internal energy at 0 K (Hartree): -401.882096
Internal energy at 298.15 K (Hartree): -401.875707
Enthalpy at 298.15 K (Hartree): -401.874763
Free energy at 298.15 K (Hartree): -401.912316
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1759.406596655
Atomization energy at 298.15 K (kcal/mol): -1771.3957836091
Atomization enthalpy at 298.15 K (kcal/mol): -1781.471695622
Atomization free energy at 298.15 K (kcal/mol): -1635.492394425