Molecule SMILES: OC1COC11C2CCC12
Rotational constants A, B, C (GHz): 2.87518, 1.5198, 1.21071
Dipole moment mu (Debye): 2.2319
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1075.5586
Zero-point vibrational energy (Hartree): 0.158981
Internal energy at 0 K (Hartree): -422.962027
Internal energy at 298.15 K (Hartree): -422.95379
Enthalpy at 298.15 K (Hartree): -422.952845
Free energy at 298.15 K (Hartree): -422.99508
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1821.492337115
Atomization energy at 298.15 K (kcal/mol): -1833.210440181
Atomization enthalpy at 298.15 K (kcal/mol): -1843.87872069
Atomization free energy at 298.15 K (kcal/mol): -1692.722470243