Molecule SMILES: O=C1OC2CC3CCC123
Rotational constants A, B, C (GHz): 2.92104, 1.68927, 1.28246
Dipole moment mu (Debye): 4.4166
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 991.7443
Zero-point vibrational energy (Hartree): 0.137549
Internal energy at 0 K (Hartree): -421.820771
Internal energy at 298.15 K (Hartree): -421.813792
Enthalpy at 298.15 K (Hartree): -421.812848
Free energy at 298.15 K (Hartree): -421.85221
Heat capacity at 298.15 K (cal/mol K): 27.578
Atomization energy at 0 K (kcal/mol): -1733.195545725
Atomization energy at 298.15 K (kcal/mol): -1743.925949625
Atomization enthalpy at 298.15 K (kcal/mol): -1753.408865633
Atomization free energy at 298.15 K (kcal/mol): -1616.783841099