Molecule SMILES: C1OC23C=CC4C2C1C34
Rotational constants A, B, C (GHz): 3.8543, 1.98042, 1.5644
Dipole moment mu (Debye): 1.4294
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 849.6897
Zero-point vibrational energy (Hartree): 0.138529
Internal energy at 0 K (Hartree): -384.622755
Internal energy at 298.15 K (Hartree): -384.616995
Enthalpy at 298.15 K (Hartree): -384.616051
Free energy at 298.15 K (Hartree): -384.652409
Heat capacity at 298.15 K (cal/mol K): 25.503
Atomization energy at 0 K (kcal/mol): -1745.614576344
Atomization energy at 298.15 K (kcal/mol): -1757.1105412241
Atomization enthalpy at 298.15 K (kcal/mol): -1766.593457232
Atomization free energy at 298.15 K (kcal/mol): -1628.338791825