Molecule SMILES: CC1(C)C2CCC1C=C2
Rotational constants A, B, C (GHz): 2.29878, 1.93125, 1.54723
Dipole moment mu (Debye): 0.2287
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1019.1413
Zero-point vibrational energy (Hartree): 0.207932
Internal energy at 0 K (Hartree): -351.170428
Internal energy at 298.15 K (Hartree): -351.162336
Enthalpy at 298.15 K (Hartree): -351.161391
Free energy at 298.15 K (Hartree): -351.20207
Heat capacity at 298.15 K (cal/mol K): 34.217
Atomization energy at 0 K (kcal/mol): -2224.9323059221
Atomization energy at 298.15 K (kcal/mol): -2240.2968637871
Atomization enthalpy at 298.15 K (kcal/mol): -2253.337128316
Atomization free energy at 298.15 K (kcal/mol): -2069.0471476511