Molecule SMILES: CC12C3OC1C3C1CN21
Rotational constants A, B, C (GHz): 2.90823, 2.05197, 1.50765
Dipole moment mu (Debye): 1.5406
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 902.957
Zero-point vibrational energy (Hartree): 0.148632
Internal energy at 0 K (Hartree): -401.853433
Internal energy at 298.15 K (Hartree): -401.846718
Enthalpy at 298.15 K (Hartree): -401.845774
Free energy at 298.15 K (Hartree): -401.884005
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1741.4203061881
Atomization energy at 298.15 K (kcal/mol): -1753.204925208
Atomization enthalpy at 298.15 K (kcal/mol): -1763.280837221
Atomization free energy at 298.15 K (kcal/mol): -1617.726987126