Molecule SMILES: Cn1ccc2c1ocn2
Rotational constants A, B, C (GHz): 3.35246, 1.74996, 1.15842
Dipole moment mu (Debye): 3.5976
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 994.4006
Zero-point vibrational energy (Hartree): 0.115159
Internal energy at 0 K (Hartree): -416.836867
Internal energy at 298.15 K (Hartree): -416.829634
Enthalpy at 298.15 K (Hartree): -416.82869
Free energy at 298.15 K (Hartree): -416.869062
Heat capacity at 298.15 K (cal/mol K): 26.844
Atomization energy at 0 K (kcal/mol): -1582.763440664
Atomization energy at 298.15 K (kcal/mol): -1591.5567242811
Atomization enthalpy at 298.15 K (kcal/mol): -1599.853648279
Atomization free energy at 298.15 K (kcal/mol): -1479.836904448