Molecule SMILES: CC1=CCC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.30464, 1.84141, 1.24228
Dipole moment mu (Debye): 0.1837
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1118.446
Zero-point vibrational energy (Hartree): 0.207262
Internal energy at 0 K (Hartree): -351.168336
Internal energy at 298.15 K (Hartree): -351.159948
Enthalpy at 298.15 K (Hartree): -351.159004
Free energy at 298.15 K (Hartree): -351.200433
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -2223.6195570941
Atomization energy at 298.15 K (kcal/mol): -2238.7983722951
Atomization enthalpy at 298.15 K (kcal/mol): -2251.839264333
Atomization free energy at 298.15 K (kcal/mol): -2068.019915418