Molecule SMILES: CCC(O)C1OC2CC12
Rotational constants A, B, C (GHz): 3.36492, 1.00646, 0.89908
Dipole moment mu (Debye): 1.1591
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1388.3543
Zero-point vibrational energy (Hartree): 0.181099
Internal energy at 0 K (Hartree): -424.180337
Internal energy at 298.15 K (Hartree): -424.170982
Enthalpy at 298.15 K (Hartree): -424.170038
Free energy at 298.15 K (Hartree): -424.214729
Heat capacity at 298.15 K (cal/mol K): 35.177
Atomization energy at 0 K (kcal/mol): -1958.1412069911
Atomization energy at 298.15 K (kcal/mol): -1970.934860483
Atomization enthalpy at 298.15 K (kcal/mol): -1982.789760511
Atomization free energy at 298.15 K (kcal/mol): -1816.840612898