Molecule SMILES: CC12CC1C1CC1C2
Rotational constants A, B, C (GHz): 4.04448, 1.8793, 1.60804
Dipole moment mu (Debye): 0.3029
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 888.1366
Zero-point vibrational energy (Hartree): 0.179008
Internal energy at 0 K (Hartree): -311.856191
Internal energy at 298.15 K (Hartree): -311.849129
Enthalpy at 298.15 K (Hartree): -311.848185
Free energy at 298.15 K (Hartree): -311.886817
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1931.9364311511
Atomization energy at 298.15 K (kcal/mol): -1945.2810375451
Atomization enthalpy at 298.15 K (kcal/mol): -1956.543569077
Atomization free energy at 298.15 K (kcal/mol): -1797.9118039131