Molecule SMILES: COC12CC(C1)COC2
Rotational constants A, B, C (GHz): 3.09279, 1.3953, 1.21273
Dipole moment mu (Debye): 1.0163
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1114.9994
Zero-point vibrational energy (Hartree): 0.183869
Internal energy at 0 K (Hartree): -424.20385
Internal energy at 298.15 K (Hartree): -424.19564
Enthalpy at 298.15 K (Hartree): -424.194696
Free energy at 298.15 K (Hartree): -424.236423
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1972.8958261081
Atomization energy at 298.15 K (kcal/mol): -1986.4079774051
Atomization enthalpy at 298.15 K (kcal/mol): -1998.262877433
Atomization free energy at 298.15 K (kcal/mol): -1830.453793144