Molecule SMILES: C1C=CC2=CCCOC12
Rotational constants A, B, C (GHz): 3.37402, 1.52993, 1.10732
Dipole moment mu (Debye): 0.8576
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1096.8374
Zero-point vibrational energy (Hartree): 0.162436
Internal energy at 0 K (Hartree): -385.913475
Internal energy at 298.15 K (Hartree): -385.906361
Enthalpy at 298.15 K (Hartree): -385.905417
Free energy at 298.15 K (Hartree): -385.944849
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1927.7013729101
Atomization energy at 298.15 K (kcal/mol): -1940.1247960921
Atomization enthalpy at 298.15 K (kcal/mol): -1950.79370411
Atomization free energy at 298.15 K (kcal/mol): -1798.1339420991