Molecule SMILES: CCCC1CC11COC1
Rotational constants A, B, C (GHz): 4.17124, 0.73031, 0.68362
Dipole moment mu (Debye): 2.0033
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1750.7057
Zero-point vibrational energy (Hartree): 0.204914
Internal energy at 0 K (Hartree): -388.258605
Internal energy at 298.15 K (Hartree): -388.248784
Enthalpy at 298.15 K (Hartree): -388.24784
Free energy at 298.15 K (Hartree): -388.294107
Heat capacity at 298.15 K (cal/mol K): 35.968
Atomization energy at 0 K (kcal/mol): -2143.5883142521
Atomization energy at 298.15 K (kcal/mol): -2157.8672815471
Atomization enthalpy at 298.15 K (kcal/mol): -2170.908173585
Atomization free energy at 298.15 K (kcal/mol): -1989.8693170491