Molecule SMILES: CC12CC1C1CC1CC2
Rotational constants A, B, C (GHz): 2.94989, 1.46567, 1.20336
Dipole moment mu (Debye): 0.2742
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1145.9271
Zero-point vibrational energy (Hartree): 0.208511
Internal energy at 0 K (Hartree): -351.150487
Internal energy at 298.15 K (Hartree): -351.142471
Enthalpy at 298.15 K (Hartree): -351.141526
Free energy at 298.15 K (Hartree): -351.182239
Heat capacity at 298.15 K (cal/mol K): 33.746
Atomization energy at 0 K (kcal/mol): -2212.419148953
Atomization energy at 298.15 K (kcal/mol): -2227.8313975021
Atomization enthalpy at 298.15 K (kcal/mol): -2240.871662031
Atomization free energy at 298.15 K (kcal/mol): -2056.603016672