Molecule SMILES: CCCOc1cnon1
Rotational constants A, B, C (GHz): 6.60922, 0.71589, 0.6538
Dipole moment mu (Debye): 3.7315
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1677.7766
Zero-point vibrational energy (Hartree): 0.135266
Internal energy at 0 K (Hartree): -455.1027
Internal energy at 298.15 K (Hartree): -455.09406
Enthalpy at 298.15 K (Hartree): -455.093116
Free energy at 298.15 K (Hartree): -455.137208
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1612.5575679841
Atomization energy at 298.15 K (kcal/mol): -1622.2444244171
Atomization enthalpy at 298.15 K (kcal/mol): -1631.7273404251
Atomization free energy at 298.15 K (kcal/mol): -1497.4554746411