Molecule SMILES: C1CC2C=CC3OC2C13
Rotational constants A, B, C (GHz): 2.72292, 2.03995, 1.80485
Dipole moment mu (Debye): 1.846
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 871.634
Zero-point vibrational energy (Hartree): 0.163597
Internal energy at 0 K (Hartree): -385.882224
Internal energy at 298.15 K (Hartree): -385.876048
Enthalpy at 298.15 K (Hartree): -385.875104
Free energy at 298.15 K (Hartree): -385.912293
Heat capacity at 298.15 K (cal/mol K): 27.054
Atomization energy at 0 K (kcal/mol): -1908.0910891511
Atomization energy at 298.15 K (kcal/mol): -1921.1031157751
Atomization enthalpy at 298.15 K (kcal/mol): -1931.772023793
Atomization free energy at 298.15 K (kcal/mol): -1777.7047590951