Molecule SMILES: C1C2C3CC3C3OC3C12
Rotational constants A, B, C (GHz): 2.39137, 2.22314, 1.49003
Dipole moment mu (Debye): 1.8415
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 931.9891
Zero-point vibrational energy (Hartree): 0.162478
Internal energy at 0 K (Hartree): -385.854925
Internal energy at 298.15 K (Hartree): -385.848289
Enthalpy at 298.15 K (Hartree): -385.847345
Free energy at 298.15 K (Hartree): -385.885531
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1890.96072096
Atomization energy at 298.15 K (kcal/mol): -1903.6840934441
Atomization enthalpy at 298.15 K (kcal/mol): -1914.353001462
Atomization free energy at 298.15 K (kcal/mol): -1760.9113632371