Molecule SMILES: CCCC1COCC=C1
Rotational constants A, B, C (GHz): 4.21526, 0.78878, 0.70134
Dipole moment mu (Debye): 1.2549
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1688.5951
Zero-point vibrational energy (Hartree): 0.206542
Internal energy at 0 K (Hartree): -388.301799
Internal energy at 298.15 K (Hartree): -388.292371
Enthalpy at 298.15 K (Hartree): -388.291427
Free energy at 298.15 K (Hartree): -388.336508
Heat capacity at 298.15 K (cal/mol K): 35.38
Atomization energy at 0 K (kcal/mol): -2170.6929379981
Atomization energy at 298.15 K (kcal/mol): -2185.2185163301
Atomization enthalpy at 298.15 K (kcal/mol): -2198.259408368
Atomization free energy at 298.15 K (kcal/mol): -2016.476326158