Molecule SMILES: CCCOc1cc[nH]c1
Rotational constants A, B, C (GHz): 6.09103, 0.70721, 0.64123
Dipole moment mu (Debye): 2.2326
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1760.928
Zero-point vibrational energy (Hartree): 0.171375
Internal energy at 0 K (Hartree): -403.17791
Internal energy at 298.15 K (Hartree): -403.168612
Enthalpy at 298.15 K (Hartree): -403.167668
Free energy at 298.15 K (Hartree): -403.212696
Heat capacity at 298.15 K (cal/mol K): 34.194
Atomization energy at 0 K (kcal/mol): -1944.6899240671
Atomization energy at 298.15 K (kcal/mol): -1956.630792828
Atomization enthalpy at 298.15 K (kcal/mol): -1967.892696851
Atomization free energy at 298.15 K (kcal/mol): -1810.269966159