Molecule SMILES: CC1=CCC2CC2(C)C1
Rotational constants A, B, C (GHz): 2.57728, 1.40218, 1.06144
Dipole moment mu (Debye): 0.2529
Isotropic polarizability alpha (Bohr^3): 91.85
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1254.5297
Zero-point vibrational energy (Hartree): 0.206524
Internal energy at 0 K (Hartree): -351.17664
Internal energy at 298.15 K (Hartree): -351.167679
Enthalpy at 298.15 K (Hartree): -351.166735
Free energy at 298.15 K (Hartree): -351.209634
Heat capacity at 298.15 K (cal/mol K): 35.695
Atomization energy at 0 K (kcal/mol): -2228.8303918301
Atomization energy at 298.15 K (kcal/mol): -2243.6496443741
Atomization enthalpy at 298.15 K (kcal/mol): -2256.690536412
Atomization free energy at 298.15 K (kcal/mol): -2073.7936257271