Molecule SMILES: CC1CC=C2COC12C
Rotational constants A, B, C (GHz): 2.23929, 1.66904, 1.53395
Dipole moment mu (Debye): 1.3167
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1045.2124
Zero-point vibrational energy (Hartree): 0.182336
Internal energy at 0 K (Hartree): -387.068214
Internal energy at 298.15 K (Hartree): -387.059626
Enthalpy at 298.15 K (Hartree): -387.058682
Free energy at 298.15 K (Hartree): -387.100761
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -2024.4588681471
Atomization energy at 298.15 K (kcal/mol): -2037.7344485511
Atomization enthalpy at 298.15 K (kcal/mol): -2049.589348579
Atomization free energy at 298.15 K (kcal/mol): -1882.2565436211