Molecule SMILES: OC1C2CC1COC2
Rotational constants A, B, C (GHz): 3.83046, 1.8903, 1.68511
Dipole moment mu (Debye): 1.4842
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 831.48
Zero-point vibrational energy (Hartree): 0.156035
Internal energy at 0 K (Hartree): -384.920808
Internal energy at 298.15 K (Hartree): -384.914014
Enthalpy at 298.15 K (Hartree): -384.91307
Free energy at 298.15 K (Hartree): -384.951347
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1699.4750945921
Atomization energy at 298.15 K (kcal/mol): -1711.2095128921
Atomization enthalpy at 298.15 K (kcal/mol): -1721.286052414
Atomization free energy at 298.15 K (kcal/mol): -1578.254788499