Molecule SMILES: C1CC1C1=CCC2OC12
Rotational constants A, B, C (GHz): 3.69499, 1.19934, 1.03084
Dipole moment mu (Debye): 1.7606
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1204.907
Zero-point vibrational energy (Hartree): 0.160226
Internal energy at 0 K (Hartree): -385.866137
Internal energy at 298.15 K (Hartree): -385.858454
Enthalpy at 298.15 K (Hartree): -385.85751
Free energy at 298.15 K (Hartree): -385.898619
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1897.996351868
Atomization energy at 298.15 K (kcal/mol): -1910.0627224291
Atomization enthalpy at 298.15 K (kcal/mol): -1920.731630447
Atomization free energy at 298.15 K (kcal/mol): -1769.1242010291