Molecule SMILES: OCC1CC=CC1
Rotational constants A, B, C (GHz): 5.2976, 1.93146, 1.62279
Dipole moment mu (Debye): 1.2533
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 795.372
Zero-point vibrational energy (Hartree): 0.14948
Internal energy at 0 K (Hartree): -309.725707
Internal energy at 298.15 K (Hartree): -309.718654
Enthalpy at 298.15 K (Hartree): -309.71771
Free energy at 298.15 K (Hartree): -309.756886
Heat capacity at 298.15 K (cal/mol K): 26.175
Atomization energy at 0 K (kcal/mol): -1617.571364894
Atomization energy at 298.15 K (kcal/mol): -1628.254705619
Atomization enthalpy at 298.15 K (kcal/mol): -1637.738876645
Atomization free energy at 298.15 K (kcal/mol): -1506.135806638