Molecule SMILES: C1COCCC=CC=C1
Rotational constants A, B, C (GHz): 2.06281, 1.77267, 1.10063
Dipole moment mu (Debye): 1.0143
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1159.1323
Zero-point vibrational energy (Hartree): 0.184316
Internal energy at 0 K (Hartree): -387.084246
Internal energy at 298.15 K (Hartree): -387.075892
Enthalpy at 298.15 K (Hartree): -387.074948
Free energy at 298.15 K (Hartree): -387.11696
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -2034.5190924351
Atomization energy at 298.15 K (kcal/mol): -2047.9415099451
Atomization enthalpy at 298.15 K (kcal/mol): -2059.796409973
Atomization free energy at 298.15 K (kcal/mol): -1892.4215619121