Molecule SMILES: OCC1OCCCC=C1
Rotational constants A, B, C (GHz): 3.05825, 1.15156, 0.88097
Dipole moment mu (Debye): 2.6672
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1339.9795
Zero-point vibrational energy (Hartree): 0.183739
Internal energy at 0 K (Hartree): -424.224712
Internal energy at 298.15 K (Hartree): -424.215903
Enthalpy at 298.15 K (Hartree): -424.214959
Free energy at 298.15 K (Hartree): -424.258819
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -1985.9869188661
Atomization energy at 298.15 K (kcal/mol): -1999.123192272
Atomization enthalpy at 298.15 K (kcal/mol): -2010.9780923
Atomization free energy at 298.15 K (kcal/mol): -1844.507484708