Molecule SMILES: C1C2C=CC3COC2C13
Rotational constants A, B, C (GHz): 2.72242, 2.08388, 1.8254
Dipole moment mu (Debye): 1.3921
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 864.755
Zero-point vibrational energy (Hartree): 0.163734
Internal energy at 0 K (Hartree): -385.884005
Internal energy at 298.15 K (Hartree): -385.877873
Enthalpy at 298.15 K (Hartree): -385.876929
Free energy at 298.15 K (Hartree): -385.914017
Heat capacity at 298.15 K (cal/mol K): 26.877
Atomization energy at 0 K (kcal/mol): -1909.2086826801
Atomization energy at 298.15 K (kcal/mol): -1922.2483197001
Atomization enthalpy at 298.15 K (kcal/mol): -1932.917227718
Atomization free energy at 298.15 K (kcal/mol): -1778.7865846111