Molecule SMILES: CC1CC=C2COC12
Rotational constants A, B, C (GHz): 3.29931, 2.21736, 1.61886
Dipole moment mu (Debye): 1.4249
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 845.3303
Zero-point vibrational energy (Hartree): 0.154932
Internal energy at 0 K (Hartree): -347.772495
Internal energy at 298.15 K (Hartree): -347.765401
Enthalpy at 298.15 K (Hartree): -347.764456
Free energy at 298.15 K (Hartree): -347.803538
Heat capacity at 298.15 K (cal/mol K): 27.654
Atomization energy at 0 K (kcal/mol): -1743.083205038
Atomization energy at 298.15 K (kcal/mol): -1754.6299981471
Atomization enthalpy at 298.15 K (kcal/mol): -1764.70591016
Atomization free energy at 298.15 K (kcal/mol): -1622.4351871531