Molecule SMILES: CCCOc1ncco1
Rotational constants A, B, C (GHz): 6.54108, 0.73833, 0.67175
Dipole moment mu (Debye): 0.5807
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1668.5487
Zero-point vibrational energy (Hartree): 0.147949
Internal energy at 0 K (Hartree): -439.119527
Internal energy at 298.15 K (Hartree): -439.110764
Enthalpy at 298.15 K (Hartree): -439.10982
Free energy at 298.15 K (Hartree): -439.154183
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1771.720833271
Atomization energy at 298.15 K (kcal/mol): -1782.21968635
Atomization enthalpy at 298.15 K (kcal/mol): -1792.295598363
Atomization free energy at 298.15 K (kcal/mol): -1650.334237293