Molecule SMILES: CCC1(O)C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.65228, 1.30724, 1.26528
Dipole moment mu (Debye): 1.7555
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1162.2794
Zero-point vibrational energy (Hartree): 0.180543
Internal energy at 0 K (Hartree): -424.173662
Internal energy at 298.15 K (Hartree): -424.164453
Enthalpy at 298.15 K (Hartree): -424.163508
Free energy at 298.15 K (Hartree): -424.207272
Heat capacity at 298.15 K (cal/mol K): 35.816
Atomization energy at 0 K (kcal/mol): -1953.952584416
Atomization energy at 298.15 K (kcal/mol): -1966.837854222
Atomization enthalpy at 298.15 K (kcal/mol): -1978.692126741
Atomization free energy at 298.15 K (kcal/mol): -1812.161278285