Molecule SMILES: CCn1c(c(nn1)O)C
Rotational constants A, B, C (GHz): 2.96833, 1.28791, 0.97915
Dipole moment mu (Debye): 3.4763
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1224.3907
Zero-point vibrational energy (Hartree): 0.147427
Internal energy at 0 K (Hartree): -435.28053
Internal energy at 298.15 K (Hartree): -435.271258
Enthalpy at 298.15 K (Hartree): -435.270313
Free energy at 298.15 K (Hartree): -435.315055
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1711.876554959
Atomization energy at 298.15 K (kcal/mol): -1722.055378448
Atomization enthalpy at 298.15 K (kcal/mol): -1732.130662952
Atomization free energy at 298.15 K (kcal/mol): -1590.047565136