Molecule SMILES: COC(=O)CCC1CO1
Rotational constants A, B, C (GHz): 5.78772, 0.61897, 0.58385
Dipole moment mu (Debye): 1.2126
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1887.1478
Zero-point vibrational energy (Hartree): 0.156937
Internal energy at 0 K (Hartree): -460.174576
Internal energy at 298.15 K (Hartree): -460.164563
Enthalpy at 298.15 K (Hartree): -460.163619
Free energy at 298.15 K (Hartree): -460.211708
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -1818.1928947931
Atomization energy at 298.15 K (kcal/mol): -1828.795914366
Atomization enthalpy at 298.15 K (kcal/mol): -1839.464822384
Atomization free energy at 298.15 K (kcal/mol): -1691.72661346