Molecule SMILES: CCC1=CC2OC1C2C
Rotational constants A, B, C (GHz): 3.59131, 1.06994, 1.01863
Dipole moment mu (Debye): 1.8414
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1313.9964
Zero-point vibrational energy (Hartree): 0.182232
Internal energy at 0 K (Hartree): -387.053435
Internal energy at 298.15 K (Hartree): -387.044699
Enthalpy at 298.15 K (Hartree): -387.043754
Free energy at 298.15 K (Hartree): -387.086891
Heat capacity at 298.15 K (cal/mol K): 33.741
Atomization energy at 0 K (kcal/mol): -2015.184912636
Atomization energy at 298.15 K (kcal/mol): -2028.3676217081
Atomization enthalpy at 298.15 K (kcal/mol): -2040.221894227
Atomization free energy at 298.15 K (kcal/mol): -1873.552993791