Molecule SMILES: CCCCC1C2COC12
Rotational constants A, B, C (GHz): 4.41292, 0.67738, 0.66395
Dipole moment mu (Debye): 1.5663
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1827.2934
Zero-point vibrational energy (Hartree): 0.205414
Internal energy at 0 K (Hartree): -388.250362
Internal energy at 298.15 K (Hartree): -388.240777
Enthalpy at 298.15 K (Hartree): -388.239833
Free energy at 298.15 K (Hartree): -388.286002
Heat capacity at 298.15 K (cal/mol K): 35.401
Atomization energy at 0 K (kcal/mol): -2138.4157575651
Atomization energy at 298.15 K (kcal/mol): -2152.8428169841
Atomization enthalpy at 298.15 K (kcal/mol): -2165.883709022
Atomization free energy at 298.15 K (kcal/mol): -1984.7833566041