Molecule SMILES: CCC(CO)C1OC1C
Rotational constants A, B, C (GHz): 2.01073, 1.16465, 0.86687
Dipole moment mu (Debye): 2.7272
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1463.0177
Zero-point vibrational energy (Hartree): 0.202893
Internal energy at 0 K (Hartree): -425.408883
Internal energy at 298.15 K (Hartree): -425.397785
Enthalpy at 298.15 K (Hartree): -425.396841
Free energy at 298.15 K (Hartree): -425.445736
Heat capacity at 298.15 K (cal/mol K): 39.44
Atomization energy at 0 K (kcal/mol): -2101.2132589911
Atomization energy at 298.15 K (kcal/mol): -2114.690269784
Atomization enthalpy at 298.15 K (kcal/mol): -2127.7311618221
Atomization free energy at 298.15 K (kcal/mol): -1948.086002775