Molecule SMILES: OC1CCC(C1)OC=O
Rotational constants A, B, C (GHz): 3.65757, 0.85307, 0.76866
Dipole moment mu (Debye): 3.6532
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1483.489
Zero-point vibrational energy (Hartree): 0.158818
Internal energy at 0 K (Hartree): -460.197156
Internal energy at 298.15 K (Hartree): -460.187976
Enthalpy at 298.15 K (Hartree): -460.187032
Free energy at 298.15 K (Hartree): -460.233223
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1832.3620480131
Atomization energy at 298.15 K (kcal/mol): -1843.4877825831
Atomization enthalpy at 298.15 K (kcal/mol): -1854.156690601
Atomization free energy at 298.15 K (kcal/mol): -1705.227469595