Molecule SMILES: CC1OC23CN4C2CC134
Rotational constants A, B, C (GHz): 3.18613, 1.72201, 1.52867
Dipole moment mu (Debye): 0.6992
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 938.1825
Zero-point vibrational energy (Hartree): 0.146901
Internal energy at 0 K (Hartree): -401.757441
Internal energy at 298.15 K (Hartree): -401.750211
Enthalpy at 298.15 K (Hartree): -401.749267
Free energy at 298.15 K (Hartree): -401.788559
Heat capacity at 298.15 K (cal/mol K): 29.524
Atomization energy at 0 K (kcal/mol): -1681.18446226
Atomization energy at 298.15 K (kcal/mol): -1692.645914145
Atomization enthalpy at 298.15 K (kcal/mol): -1702.721826158
Atomization free energy at 298.15 K (kcal/mol): -1557.833763112