Molecule SMILES: COCC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.50599, 0.92321, 0.89086
Dipole moment mu (Debye): 0.7843
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1455.346
Zero-point vibrational energy (Hartree): 0.207032
Internal energy at 0 K (Hartree): -388.280315
Internal energy at 298.15 K (Hartree): -388.271214
Enthalpy at 298.15 K (Hartree): -388.27027
Free energy at 298.15 K (Hartree): -388.314543
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -2157.211534642
Atomization energy at 298.15 K (kcal/mol): -2171.9423084171
Atomization enthalpy at 298.15 K (kcal/mol): -2184.983200455
Atomization free energy at 298.15 K (kcal/mol): -2002.693090973