Molecule SMILES: C1C=CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.46154, 2.24887, 1.79746
Dipole moment mu (Debye): 2.0569
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 746.2756
Zero-point vibrational energy (Hartree): 0.132936
Internal energy at 0 K (Hartree): -346.546134
Internal energy at 298.15 K (Hartree): -346.540524
Enthalpy at 298.15 K (Hartree): -346.53958
Free energy at 298.15 K (Hartree): -346.57549
Heat capacity at 298.15 K (cal/mol K): 23.652
Atomization energy at 0 K (kcal/mol): -1601.382260203
Atomization energy at 298.15 K (kcal/mol): -1612.0831711801
Atomization enthalpy at 298.15 K (kcal/mol): -1620.973718692
Atomization free energy at 298.15 K (kcal/mol): -1493.0465964071