Molecule SMILES: CCC1CC=CCO1
Rotational constants A, B, C (GHz): 4.18595, 1.45809, 1.14795
Dipole moment mu (Debye): 1.0297
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1087.1671
Zero-point vibrational energy (Hartree): 0.177771
Internal energy at 0 K (Hartree): -349.019728
Internal energy at 298.15 K (Hartree): -349.011638
Enthalpy at 298.15 K (Hartree): -349.010694
Free energy at 298.15 K (Hartree): -349.052148
Heat capacity at 298.15 K (cal/mol K): 30.676
Atomization energy at 0 K (kcal/mol): -1897.881517721
Atomization energy at 298.15 K (kcal/mol): -1910.5804173541
Atomization enthalpy at 298.15 K (kcal/mol): -1921.842948886
Atomization free energy at 298.15 K (kcal/mol): -1764.726617957