Molecule SMILES: CC(C)C1C2CC=CC12
Rotational constants A, B, C (GHz): 2.67168, 1.28234, 1.14804
Dipole moment mu (Debye): 0.1752
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1232.294
Zero-point vibrational energy (Hartree): 0.206375
Internal energy at 0 K (Hartree): -351.161204
Internal energy at 298.15 K (Hartree): -351.152194
Enthalpy at 298.15 K (Hartree): -351.15125
Free energy at 298.15 K (Hartree): -351.194775
Heat capacity at 298.15 K (cal/mol K): 35.344
Atomization energy at 0 K (kcal/mol): -2219.144162906
Atomization energy at 298.15 K (kcal/mol): -2233.9326675091
Atomization enthalpy at 298.15 K (kcal/mol): -2246.973559547
Atomization free energy at 298.15 K (kcal/mol): -2064.4694694961