Molecule SMILES: Cn1cnc(c1O)OC
Rotational constants A, B, C (GHz): 3.42949, 1.25215, 0.92795
Dipole moment mu (Debye): 1.8311
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1239.8248
Zero-point vibrational energy (Hartree): 0.135201
Internal energy at 0 K (Hartree): -455.163848
Internal energy at 298.15 K (Hartree): -455.154171
Enthalpy at 298.15 K (Hartree): -455.153227
Free energy at 298.15 K (Hartree): -455.199538
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1650.928488316
Atomization energy at 298.15 K (kcal/mol): -1659.9646179161
Atomization enthalpy at 298.15 K (kcal/mol): -1669.4475339241
Atomization free energy at 298.15 K (kcal/mol): -1536.568110611