Molecule SMILES: C1C2OCCC3C2N13
Rotational constants A, B, C (GHz): 3.39843, 2.60654, 1.9969
Dipole moment mu (Debye): 0.9571
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 732.011
Zero-point vibrational energy (Hartree): 0.145853
Internal energy at 0 K (Hartree): -363.811598
Internal energy at 298.15 K (Hartree): -363.805655
Enthalpy at 298.15 K (Hartree): -363.804711
Free energy at 298.15 K (Hartree): -363.841383
Heat capacity at 298.15 K (cal/mol K): 24.371
Atomization energy at 0 K (kcal/mol): -1619.0165181211
Atomization energy at 298.15 K (kcal/mol): -1630.396393836
Atomization enthalpy at 298.15 K (kcal/mol): -1639.879937353
Atomization free energy at 298.15 K (kcal/mol): -1503.956467881