Molecule SMILES: CCC1(O)CC(C1)OC
Rotational constants A, B, C (GHz): 3.64801, 0.84227, 0.80714
Dipole moment mu (Debye): 1.6218
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1566.8325
Zero-point vibrational energy (Hartree): 0.203243
Internal energy at 0 K (Hartree): -425.411431
Internal energy at 298.15 K (Hartree): -425.400985
Enthalpy at 298.15 K (Hartree): -425.400041
Free energy at 298.15 K (Hartree): -425.446801
Heat capacity at 298.15 K (cal/mol K): 38.846
Atomization energy at 0 K (kcal/mol): -2102.8121519231
Atomization energy at 298.15 K (kcal/mol): -2116.698298584
Atomization enthalpy at 298.15 K (kcal/mol): -2129.739190622
Atomization free energy at 298.15 K (kcal/mol): -1948.75429986