Molecule SMILES: CCC1CC(C)C=C1
Rotational constants A, B, C (GHz): 4.9056, 1.13538, 1.00602
Dipole moment mu (Debye): 0.1799
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1267.037
Zero-point vibrational energy (Hartree): 0.200728
Internal energy at 0 K (Hartree): -313.094593
Internal energy at 298.15 K (Hartree): -313.085828
Enthalpy at 298.15 K (Hartree): -313.084883
Free energy at 298.15 K (Hartree): -313.127936
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -2081.193211855
Atomization energy at 298.15 K (kcal/mol): -2095.2462759101
Atomization enthalpy at 298.15 K (kcal/mol): -2107.694171943
Atomization free energy at 298.15 K (kcal/mol): -1935.502564798