Molecule SMILES: CC1CC1C1(C)CC1
Rotational constants A, B, C (GHz): 3.15348, 1.50139, 1.42094
Dipole moment mu (Debye): 0.0501
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1049.1345
Zero-point vibrational energy (Hartree): 0.199635
Internal energy at 0 K (Hartree): -313.046831
Internal energy at 298.15 K (Hartree): -313.037954
Enthalpy at 298.15 K (Hartree): -313.03701
Free energy at 298.15 K (Hartree): -313.079953
Heat capacity at 298.15 K (cal/mol K): 34.343
Atomization energy at 0 K (kcal/mol): -2051.222126997
Atomization energy at 298.15 K (kcal/mol): -2065.2049100441
Atomization enthalpy at 298.15 K (kcal/mol): -2077.653433586
Atomization free energy at 298.15 K (kcal/mol): -1905.392800451