Molecule SMILES: CC1OCCCC1C=O
Rotational constants A, B, C (GHz): 2.06252, 1.56279, 1.06794
Dipole moment mu (Debye): 2.8299
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1201.2973
Zero-point vibrational energy (Hartree): 0.182761
Internal energy at 0 K (Hartree): -424.250503
Internal energy at 298.15 K (Hartree): -424.241552
Enthalpy at 298.15 K (Hartree): -424.240608
Free energy at 298.15 K (Hartree): -424.284416
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -2002.1710034851
Atomization energy at 298.15 K (kcal/mol): -2015.2181706131
Atomization enthalpy at 298.15 K (kcal/mol): -2027.073070641
Atomization free energy at 298.15 K (kcal/mol): -1860.5698325811