Molecule SMILES: OC1CC2(O)CCC12O
Rotational constants A, B, C (GHz): 2.21668, 1.51692, 1.41274
Dipole moment mu (Debye): 2.4026
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1050.6543
Zero-point vibrational energy (Hartree): 0.156764
Internal energy at 0 K (Hartree): -460.126389
Internal energy at 298.15 K (Hartree): -460.117015
Enthalpy at 298.15 K (Hartree): -460.116071
Free energy at 298.15 K (Hartree): -460.16005
Heat capacity at 298.15 K (cal/mol K): 35.623
Atomization energy at 0 K (kcal/mol): -1787.9551186101
Atomization energy at 298.15 K (kcal/mol): -1798.959116434
Atomization enthalpy at 298.15 K (kcal/mol): -1809.628024452
Atomization free energy at 298.15 K (kcal/mol): -1659.310753538