Molecule SMILES: CC1CC2OC1CC2C
Rotational constants A, B, C (GHz): 3.01184, 1.34021, 1.25825
Dipole moment mu (Debye): 1.4356
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1160.4199
Zero-point vibrational energy (Hartree): 0.208471
Internal energy at 0 K (Hartree): -388.318341
Internal energy at 298.15 K (Hartree): -388.31007
Enthalpy at 298.15 K (Hartree): -388.309126
Free energy at 298.15 K (Hartree): -388.350821
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -2181.073191876
Atomization energy at 298.15 K (kcal/mol): -2196.3247981211
Atomization enthalpy at 298.15 K (kcal/mol): -2209.365690159
Atomization free energy at 298.15 K (kcal/mol): -2025.457862475