Molecule SMILES: CCC1=CCOC2CC12
Rotational constants A, B, C (GHz): 2.90676, 1.26446, 0.98698
Dipole moment mu (Debye): 1.4389
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1272.1545
Zero-point vibrational energy (Hartree): 0.183283
Internal energy at 0 K (Hartree): -387.083236
Internal energy at 298.15 K (Hartree): -387.074582
Enthalpy at 298.15 K (Hartree): -387.073637
Free energy at 298.15 K (Hartree): -387.116834
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -2033.885308345
Atomization energy at 298.15 K (kcal/mol): -2047.1194731551
Atomization enthalpy at 298.15 K (kcal/mol): -2058.973745674
Atomization free energy at 298.15 K (kcal/mol): -1892.342495778