Molecule SMILES: CC1CC11CC=CC1
Rotational constants A, B, C (GHz): 4.08698, 1.54477, 1.34935
Dipole moment mu (Debye): 0.1525
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1001.7731
Zero-point vibrational energy (Hartree): 0.177783
Internal energy at 0 K (Hartree): -311.87353
Internal energy at 298.15 K (Hartree): -311.865712
Enthalpy at 298.15 K (Hartree): -311.864768
Free energy at 298.15 K (Hartree): -311.906005
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1942.816809702
Atomization energy at 298.15 K (kcal/mol): -1955.687019292
Atomization enthalpy at 298.15 K (kcal/mol): -1966.949550824
Atomization free energy at 298.15 K (kcal/mol): -1809.952446605