Molecule SMILES: COCC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.19079, 1.18959, 1.16304
Dipole moment mu (Debye): 1.0035
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1134.1526
Zero-point vibrational energy (Hartree): 0.177398
Internal energy at 0 K (Hartree): -348.943645
Internal energy at 298.15 K (Hartree): -348.935674
Enthalpy at 298.15 K (Hartree): -348.93473
Free energy at 298.15 K (Hartree): -348.976488
Heat capacity at 298.15 K (cal/mol K): 29.787
Atomization energy at 0 K (kcal/mol): -1850.138750474
Atomization energy at 298.15 K (kcal/mol): -1862.912323678
Atomization enthalpy at 298.15 K (kcal/mol): -1874.17485521
Atomization free energy at 298.15 K (kcal/mol): -1717.249287017