Molecule SMILES: Cn1c(cnc1OC)O
Rotational constants A, B, C (GHz): 3.38656, 1.28884, 0.94467
Dipole moment mu (Debye): 1.6396
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1208.4609
Zero-point vibrational energy (Hartree): 0.13552
Internal energy at 0 K (Hartree): -455.170543
Internal energy at 298.15 K (Hartree): -455.160973
Enthalpy at 298.15 K (Hartree): -455.160029
Free energy at 298.15 K (Hartree): -455.206007
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1655.1296610711
Atomization energy at 298.15 K (kcal/mol): -1664.2329341341
Atomization enthalpy at 298.15 K (kcal/mol): -1673.715850142
Atomization free energy at 298.15 K (kcal/mol): -1540.627466332