Molecule SMILES: C1CC1CCC2COC2
Rotational constants A, B, C (GHz): 4.77182, 0.63041, 0.6177
Dipole moment mu (Debye): 2.0043
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1889.6126
Zero-point vibrational energy (Hartree): 0.206055
Internal energy at 0 K (Hartree): -388.255576
Internal energy at 298.15 K (Hartree): -388.246042
Enthalpy at 298.15 K (Hartree): -388.245098
Free energy at 298.15 K (Hartree): -388.291645
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -2141.6875894911
Atomization energy at 298.15 K (kcal/mol): -2156.146651869
Atomization enthalpy at 298.15 K (kcal/mol): -2169.187543907
Atomization free energy at 298.15 K (kcal/mol): -1988.3243898911