Molecule SMILES: OCC1=CCC2CC12
Rotational constants A, B, C (GHz): 4.43146, 1.48658, 1.21928
Dipole moment mu (Debye): 1.474
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1010.1224
Zero-point vibrational energy (Hartree): 0.154693
Internal energy at 0 K (Hartree): -347.796684
Internal energy at 298.15 K (Hartree): -347.789138
Enthalpy at 298.15 K (Hartree): -347.788194
Free energy at 298.15 K (Hartree): -347.828544
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1758.2620202391
Atomization energy at 298.15 K (kcal/mol): -1769.52517928
Atomization enthalpy at 298.15 K (kcal/mol): -1779.6017188019
Atomization free energy at 298.15 K (kcal/mol): -1638.126677207