Molecule SMILES: CC1CC=CC11CC1
Rotational constants A, B, C (GHz): 2.81698, 2.23751, 1.44492
Dipole moment mu (Debye): 0.1854
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 933.1967
Zero-point vibrational energy (Hartree): 0.178132
Internal energy at 0 K (Hartree): -311.873653
Internal energy at 298.15 K (Hartree): -311.866038
Enthalpy at 298.15 K (Hartree): -311.865094
Free energy at 298.15 K (Hartree): -311.905279
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1942.893993309
Atomization energy at 298.15 K (kcal/mol): -1955.8915872261
Atomization enthalpy at 298.15 K (kcal/mol): -1967.154118758
Atomization free energy at 298.15 K (kcal/mol): -1809.4968750711