Molecule SMILES: CCC1CC2C1C2(C)C
Rotational constants A, B, C (GHz): 3.70428, 0.90831, 0.87641
Dipole moment mu (Debye): 0.1456
Isotropic polarizability alpha (Bohr^3): 93.8
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1523.493
Zero-point vibrational energy (Hartree): 0.228117
Internal energy at 0 K (Hartree): -352.341218
Internal energy at 298.15 K (Hartree): -352.331219
Enthalpy at 298.15 K (Hartree): -352.330275
Free energy at 298.15 K (Hartree): -352.375473
Heat capacity at 298.15 K (cal/mol K): 38.832
Atomization energy at 0 K (kcal/mol): -2331.7619481181
Atomization energy at 298.15 K (kcal/mol): -2347.7069518081
Atomization enthalpy at 298.15 K (kcal/mol): -2361.933835856
Atomization free energy at 298.15 K (kcal/mol): -2164.1455090921