Molecule SMILES: CCCC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.21394, 0.84421, 0.82601
Dipole moment mu (Debye): 1.7539
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1535.4488
Zero-point vibrational energy (Hartree): 0.207242
Internal energy at 0 K (Hartree): -388.271651
Internal energy at 298.15 K (Hartree): -388.262947
Enthalpy at 298.15 K (Hartree): -388.262003
Free energy at 298.15 K (Hartree): -388.305465
Heat capacity at 298.15 K (cal/mol K): 33.818
Atomization energy at 0 K (kcal/mol): -2151.7747966661
Atomization energy at 298.15 K (kcal/mol): -2166.7546915141
Atomization enthalpy at 298.15 K (kcal/mol): -2179.795583552
Atomization free energy at 298.15 K (kcal/mol): -1996.9965642711