Molecule SMILES: CC1CC2(CC2)C1C
Rotational constants A, B, C (GHz): 2.96735, 1.77427, 1.42286
Dipole moment mu (Debye): 0.2142
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3433
Electronic spatial extent r2 (Bohr^2): 1011.1915
Zero-point vibrational energy (Hartree): 0.200075
Internal energy at 0 K (Hartree): -313.053571
Internal energy at 298.15 K (Hartree): -313.044997
Enthalpy at 298.15 K (Hartree): -313.044053
Free energy at 298.15 K (Hartree): -313.086137
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -2055.451537657
Atomization energy at 298.15 K (kcal/mol): -2069.6244559311
Atomization enthalpy at 298.15 K (kcal/mol): -2082.072979473
Atomization free energy at 298.15 K (kcal/mol): -1909.2733161071