Molecule SMILES: c1c2c(no1)CCOC2
Rotational constants A, B, C (GHz): 3.57138, 1.5195, 1.10673
Dipole moment mu (Debye): 2.3851
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1036.3501
Zero-point vibrational energy (Hartree): 0.127354
Internal energy at 0 K (Hartree): -437.88368
Internal energy at 298.15 K (Hartree): -437.876986
Enthalpy at 298.15 K (Hartree): -437.876042
Free energy at 298.15 K (Hartree): -437.914874
Heat capacity at 298.15 K (cal/mol K): 26.239
Atomization energy at 0 K (kcal/mol): -1624.0673380621
Atomization energy at 298.15 K (kcal/mol): -1634.087401774
Atomization enthalpy at 298.15 K (kcal/mol): -1642.977321777
Atomization free energy at 298.15 K (kcal/mol): -1513.879267698