Molecule SMILES: C1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 5.35206, 3.06021, 3.02329
Dipole moment mu (Debye): 1.7229
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 550.929
Zero-point vibrational energy (Hartree): 0.127823
Internal energy at 0 K (Hartree): -308.467331
Internal energy at 298.15 K (Hartree): -308.462465
Enthalpy at 298.15 K (Hartree): -308.461521
Free energy at 298.15 K (Hartree): -308.495555
Heat capacity at 298.15 K (cal/mol K): 20.721
Atomization energy at 0 K (kcal/mol): -1455.780719424
Atomization energy at 298.15 K (kcal/mol): -1466.0593168441
Atomization enthalpy at 298.15 K (kcal/mol): -1474.35749586
Atomization free energy at 298.15 K (kcal/mol): -1355.8618338451