Molecule SMILES: CC(C)C1C2CC1C=C2
Rotational constants A, B, C (GHz): 3.16363, 1.19078, 1.07491
Dipole moment mu (Debye): 0.2671
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1263.1318
Zero-point vibrational energy (Hartree): 0.206531
Internal energy at 0 K (Hartree): -351.126383
Internal energy at 298.15 K (Hartree): -351.117715
Enthalpy at 298.15 K (Hartree): -351.116771
Free energy at 298.15 K (Hartree): -351.159564
Heat capacity at 298.15 K (cal/mol K): 34.796
Atomization energy at 0 K (kcal/mol): -2197.293672017
Atomization energy at 298.15 K (kcal/mol): -2212.2967846981
Atomization enthalpy at 298.15 K (kcal/mol): -2225.337676736
Atomization free energy at 298.15 K (kcal/mol): -2042.374250097