Molecule SMILES: CC1OC(=O)CCC1O
Rotational constants A, B, C (GHz): 2.34296, 1.54179, 1.11083
Dipole moment mu (Debye): 5.3153
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1138.0147
Zero-point vibrational energy (Hartree): 0.159106
Internal energy at 0 K (Hartree): -460.211305
Internal energy at 298.15 K (Hartree): -460.202445
Enthalpy at 298.15 K (Hartree): -460.201501
Free energy at 298.15 K (Hartree): -460.244939
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -1841.2406728541
Atomization energy at 298.15 K (kcal/mol): -1852.567210304
Atomization enthalpy at 298.15 K (kcal/mol): -1863.236118322
Atomization free energy at 298.15 K (kcal/mol): -1712.579365039