Molecule SMILES: CC1CC2CC1OC2C
Rotational constants A, B, C (GHz): 2.83719, 1.42853, 1.32062
Dipole moment mu (Debye): 1.434
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1128.5617
Zero-point vibrational energy (Hartree): 0.208092
Internal energy at 0 K (Hartree): -388.318776
Internal energy at 298.15 K (Hartree): -388.310502
Enthalpy at 298.15 K (Hartree): -388.309558
Free energy at 298.15 K (Hartree): -388.351076
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -2181.3461582911
Atomization energy at 298.15 K (kcal/mol): -2196.5958820091
Atomization enthalpy at 298.15 K (kcal/mol): -2209.636774047
Atomization free energy at 298.15 K (kcal/mol): -2025.6178772701