Molecule SMILES: CC1CC2CC(C2)C=C1
Rotational constants A, B, C (GHz): 2.81892, 1.45426, 1.16673
Dipole moment mu (Debye): 0.3346
Isotropic polarizability alpha (Bohr^3): 90.35
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1171.5591
Zero-point vibrational energy (Hartree): 0.208859
Internal energy at 0 K (Hartree): -351.156583
Internal energy at 298.15 K (Hartree): -351.148553
Enthalpy at 298.15 K (Hartree): -351.147609
Free energy at 298.15 K (Hartree): -351.188633
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -2216.2444438171
Atomization energy at 298.15 K (kcal/mol): -2231.6479072401
Atomization enthalpy at 298.15 K (kcal/mol): -2244.688799278
Atomization free energy at 298.15 K (kcal/mol): -2060.615309218