Molecule SMILES: c1c2n(cn1)CCOC2
Rotational constants A, B, C (GHz): 3.6616, 1.54783, 1.12977
Dipole moment mu (Debye): 3.4036
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1034.7716
Zero-point vibrational energy (Hartree): 0.140581
Internal energy at 0 K (Hartree): -418.044071
Internal energy at 298.15 K (Hartree): -418.037257
Enthalpy at 298.15 K (Hartree): -418.036313
Free energy at 298.15 K (Hartree): -418.075418
Heat capacity at 298.15 K (cal/mol K): 26.584
Atomization energy at 0 K (kcal/mol): -1712.443195586
Atomization energy at 298.15 K (kcal/mol): -1723.276510962
Atomization enthalpy at 298.15 K (kcal/mol): -1732.75942697
Atomization free energy at 298.15 K (kcal/mol): -1595.613569966