Molecule SMILES: C1C2OC11C=CC3C2C13
Rotational constants A, B, C (GHz): 2.75356, 1.98745, 1.42825
Dipole moment mu (Debye): 1.8601
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 924.9984
Zero-point vibrational energy (Hartree): 0.137728
Internal energy at 0 K (Hartree): -384.636607
Internal energy at 298.15 K (Hartree): -384.629852
Enthalpy at 298.15 K (Hartree): -384.628908
Free energy at 298.15 K (Hartree): -384.667266
Heat capacity at 298.15 K (cal/mol K): 28.101
Atomization energy at 0 K (kcal/mol): -1754.3068310121
Atomization energy at 298.15 K (kcal/mol): -1765.1784244371
Atomization enthalpy at 298.15 K (kcal/mol): -1774.661340445
Atomization free energy at 298.15 K (kcal/mol): -1637.661693038