Molecule SMILES: CCn1c(ccn1)O
Rotational constants A, B, C (GHz): 3.22238, 1.98703, 1.3476
Dipole moment mu (Debye): 2.6705
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 918.052
Zero-point vibrational energy (Hartree): 0.13159
Internal energy at 0 K (Hartree): -379.944174
Internal energy at 298.15 K (Hartree): -379.936336
Enthalpy at 298.15 K (Hartree): -379.935392
Free energy at 298.15 K (Hartree): -379.977099
Heat capacity at 298.15 K (cal/mol K): 28.392
Atomization energy at 0 K (kcal/mol): -1553.604979961
Atomization energy at 298.15 K (kcal/mol): -1562.906545868
Atomization enthalpy at 298.15 K (kcal/mol): -1571.79709338
Atomization free energy at 298.15 K (kcal/mol): -1446.8926819481