Molecule SMILES: CCCOc1ccon1
Rotational constants A, B, C (GHz): 6.3712, 0.72431, 0.65834
Dipole moment mu (Debye): 1.784
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1689.946
Zero-point vibrational energy (Hartree): 0.147411
Internal energy at 0 K (Hartree): -439.080239
Internal energy at 298.15 K (Hartree): -439.071491
Enthalpy at 298.15 K (Hartree): -439.070547
Free energy at 298.15 K (Hartree): -439.114761
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1747.0672596791
Atomization energy at 298.15 K (kcal/mol): -1757.575525393
Atomization enthalpy at 298.15 K (kcal/mol): -1767.651437406
Atomization free energy at 298.15 K (kcal/mol): -1625.596577495