Molecule SMILES: CN1Cc2cocc2C1
Rotational constants A, B, C (GHz): 3.83846, 1.31873, 1.12395
Dipole moment mu (Debye): 0.5141
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1103.4515
Zero-point vibrational energy (Hartree): 0.15038
Internal energy at 0 K (Hartree): -401.956075
Internal energy at 298.15 K (Hartree): -401.948672
Enthalpy at 298.15 K (Hartree): -401.947728
Free energy at 298.15 K (Hartree): -401.988163
Heat capacity at 298.15 K (cal/mol K): 28.914
Atomization energy at 0 K (kcal/mol): -1805.829084966
Atomization energy at 298.15 K (kcal/mol): -1817.181977794
Atomization enthalpy at 298.15 K (kcal/mol): -1827.257889807
Atomization free energy at 298.15 K (kcal/mol): -1683.087069548