Molecule SMILES: OC12CN3C1C2C31CC1
Rotational constants A, B, C (GHz): 3.98253, 1.32763, 1.28646
Dipole moment mu (Debye): 2.1617
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1039.9598
Zero-point vibrational energy (Hartree): 0.147574
Internal energy at 0 K (Hartree): -401.844197
Internal energy at 298.15 K (Hartree): -401.836838
Enthalpy at 298.15 K (Hartree): -401.835894
Free energy at 298.15 K (Hartree): -401.875481
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1735.624633064
Atomization energy at 298.15 K (kcal/mol): -1747.0051362881
Atomization enthalpy at 298.15 K (kcal/mol): -1757.081048301
Atomization free energy at 298.15 K (kcal/mol): -1612.37810041