Molecule SMILES: CCCOc1ccno1
Rotational constants A, B, C (GHz): 6.27686, 0.74098, 0.67105
Dipole moment mu (Debye): 2.6986
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1665.818
Zero-point vibrational energy (Hartree): 0.147207
Internal energy at 0 K (Hartree): -439.080393
Internal energy at 298.15 K (Hartree): -439.07153
Enthalpy at 298.15 K (Hartree): -439.070586
Free energy at 298.15 K (Hartree): -439.115263
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1747.1638960651
Atomization energy at 298.15 K (kcal/mol): -1757.599998244
Atomization enthalpy at 298.15 K (kcal/mol): -1767.675910257
Atomization free energy at 298.15 K (kcal/mol): -1625.9115870131