Molecule SMILES: CCC1=C(C)CCC1C
Rotational constants A, B, C (GHz): 1.75209, 1.5116, 0.98784
Dipole moment mu (Debye): 0.1657
Isotropic polarizability alpha (Bohr^3): 96.36
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1384.2437
Zero-point vibrational energy (Hartree): 0.228444
Internal energy at 0 K (Hartree): -352.393037
Internal energy at 298.15 K (Hartree): -352.382475
Enthalpy at 298.15 K (Hartree): -352.381531
Free energy at 298.15 K (Hartree): -352.428815
Heat capacity at 298.15 K (cal/mol K): 39.236
Atomization energy at 0 K (kcal/mol): -2364.278836989
Atomization energy at 298.15 K (kcal/mol): -2379.8705531121
Atomization enthalpy at 298.15 K (kcal/mol): -2394.09743716
Atomization free energy at 298.15 K (kcal/mol): -2197.61809417