Molecule SMILES: Cn1cnc2c1OCC2
Rotational constants A, B, C (GHz): 3.10735, 1.65819, 1.10427
Dipole moment mu (Debye): 2.718
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1071.9455
Zero-point vibrational energy (Hartree): 0.1384
Internal energy at 0 K (Hartree): -418.027657
Internal energy at 298.15 K (Hartree): -418.019633
Enthalpy at 298.15 K (Hartree): -418.018689
Free energy at 298.15 K (Hartree): -418.061351
Heat capacity at 298.15 K (cal/mol K): 28.694
Atomization energy at 0 K (kcal/mol): -1702.14326286
Atomization energy at 298.15 K (kcal/mol): -1712.217292346
Atomization enthalpy at 298.15 K (kcal/mol): -1721.700208354
Atomization free energy at 298.15 K (kcal/mol): -1586.786400863