Molecule SMILES: CCC1C=C(C)C2CC12
Rotational constants A, B, C (GHz): 2.70044, 1.20194, 0.92832
Dipole moment mu (Debye): 0.2694
Isotropic polarizability alpha (Bohr^3): 92.22
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1378.0763
Zero-point vibrational energy (Hartree): 0.206142
Internal energy at 0 K (Hartree): -351.166893
Internal energy at 298.15 K (Hartree): -351.157659
Enthalpy at 298.15 K (Hartree): -351.156715
Free energy at 298.15 K (Hartree): -351.200704
Heat capacity at 298.15 K (cal/mol K): 35.797
Atomization energy at 0 K (kcal/mol): -2222.7140616071
Atomization energy at 298.15 K (kcal/mol): -2237.3620041941
Atomization enthalpy at 298.15 K (kcal/mol): -2250.402896232
Atomization free energy at 298.15 K (kcal/mol): -2068.189970357