Molecule SMILES: CCC1(C)CCC(C)=C1
Rotational constants A, B, C (GHz): 2.40119, 1.14079, 1.00622
Dipole moment mu (Debye): 0.3456
Isotropic polarizability alpha (Bohr^3): 95.67
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1404.7956
Zero-point vibrational energy (Hartree): 0.228151
Internal energy at 0 K (Hartree): -352.388907
Internal energy at 298.15 K (Hartree): -352.378569
Enthalpy at 298.15 K (Hartree): -352.377625
Free energy at 298.15 K (Hartree): -352.423838
Heat capacity at 298.15 K (cal/mol K): 39.486
Atomization energy at 0 K (kcal/mol): -2361.6872248191
Atomization energy at 298.15 K (kcal/mol): -2377.4195029581
Atomization enthalpy at 298.15 K (kcal/mol): -2391.646387006
Atomization free energy at 298.15 K (kcal/mol): -2194.494981877