Molecule SMILES: CCC1OC(CC)C1O
Rotational constants A, B, C (GHz): 2.16207, 1.15005, 0.89791
Dipole moment mu (Debye): 0.4699
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1446.3035
Zero-point vibrational energy (Hartree): 0.204056
Internal energy at 0 K (Hartree): -425.419231
Internal energy at 298.15 K (Hartree): -425.408696
Enthalpy at 298.15 K (Hartree): -425.407752
Free energy at 298.15 K (Hartree): -425.455446
Heat capacity at 298.15 K (cal/mol K): 38.255
Atomization energy at 0 K (kcal/mol): -2107.7067221231
Atomization energy at 298.15 K (kcal/mol): -2121.5370204831
Atomization enthalpy at 298.15 K (kcal/mol): -2134.577912521
Atomization free energy at 298.15 K (kcal/mol): -1954.179115165