Molecule SMILES: c1cn2c(n1)OCCC2
Rotational constants A, B, C (GHz): 3.54247, 1.65533, 1.17309
Dipole moment mu (Debye): 5.2043
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1015.0005
Zero-point vibrational energy (Hartree): 0.140431
Internal energy at 0 K (Hartree): -418.052394
Internal energy at 298.15 K (Hartree): -418.045562
Enthalpy at 298.15 K (Hartree): -418.044618
Free energy at 298.15 K (Hartree): -418.083692
Heat capacity at 298.15 K (cal/mol K): 26.904
Atomization energy at 0 K (kcal/mol): -1717.665952993
Atomization energy at 298.15 K (kcal/mol): -1728.487973207
Atomization enthalpy at 298.15 K (kcal/mol): -1737.970889215
Atomization free energy at 298.15 K (kcal/mol): -1600.805579432