Molecule SMILES: CCC1C2OC2C=C1C
Rotational constants A, B, C (GHz): 2.12124, 1.64343, 1.03086
Dipole moment mu (Debye): 1.9279
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1224.7
Zero-point vibrational energy (Hartree): 0.182009
Internal energy at 0 K (Hartree): -387.090206
Internal energy at 298.15 K (Hartree): -387.081206
Enthalpy at 298.15 K (Hartree): -387.080262
Free energy at 298.15 K (Hartree): -387.123912
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -2038.2590460751
Atomization energy at 298.15 K (kcal/mol): -2051.2760927711
Atomization enthalpy at 298.15 K (kcal/mol): -2063.130992799
Atomization free energy at 298.15 K (kcal/mol): -1896.7840044801