Molecule SMILES: O=CC1CC=CCO1
Rotational constants A, B, C (GHz): 4.54849, 1.53085, 1.18976
Dipole moment mu (Debye): 2.7106
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 972.281
Zero-point vibrational energy (Hartree): 0.130205
Internal energy at 0 K (Hartree): -383.750499
Internal energy at 298.15 K (Hartree): -383.743112
Enthalpy at 298.15 K (Hartree): -383.742168
Free energy at 298.15 K (Hartree): -383.782645
Heat capacity at 298.15 K (cal/mol K): 26.944
Atomization energy at 0 K (kcal/mol): -1592.947284225
Atomization energy at 298.15 K (kcal/mol): -1602.5324842
Atomization enthalpy at 298.15 K (kcal/mol): -1611.423031712
Atomization free energy at 298.15 K (kcal/mol): -1486.1063468671