Molecule SMILES: CC1CCC(C)=C1
Rotational constants A, B, C (GHz): 5.13505, 1.89288, 1.4927
Dipole moment mu (Debye): 0.2785
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 885.4255
Zero-point vibrational energy (Hartree): 0.172142
Internal energy at 0 K (Hartree): -273.812881
Internal energy at 298.15 K (Hartree): -273.805312
Enthalpy at 298.15 K (Hartree): -273.804368
Free energy at 298.15 K (Hartree): -273.84417
Heat capacity at 298.15 K (cal/mol K): 28.538
Atomization energy at 0 K (kcal/mol): -1808.607067309
Atomization energy at 298.15 K (kcal/mol): -1820.7443463871
Atomization enthalpy at 298.15 K (kcal/mol): -1831.414509423
Atomization free energy at 298.15 K (kcal/mol): -1684.1255969431