Molecule SMILES: C1C2CC3COCOC123
Rotational constants A, B, C (GHz): 3.01929, 1.73428, 1.2742
Dipole moment mu (Debye): 1.59
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.096
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1004.5169
Zero-point vibrational energy (Hartree): 0.162049
Internal energy at 0 K (Hartree): -422.993527
Internal energy at 298.15 K (Hartree): -422.986599
Enthalpy at 298.15 K (Hartree): -422.985655
Free energy at 298.15 K (Hartree): -423.024646
Heat capacity at 298.15 K (cal/mol K): 28.592
Atomization energy at 0 K (kcal/mol): -1841.258870615
Atomization energy at 298.15 K (kcal/mol): -1853.7983829621
Atomization enthalpy at 298.15 K (kcal/mol): -1864.4672909801
Atomization free energy at 298.15 K (kcal/mol): -1711.2754013371