Molecule SMILES: CC1C=CC2(C)CCC12
Rotational constants A, B, C (GHz): 2.62957, 1.48671, 1.22317
Dipole moment mu (Debye): 0.1681
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1164.2956
Zero-point vibrational energy (Hartree): 0.206615
Internal energy at 0 K (Hartree): -351.167522
Internal energy at 298.15 K (Hartree): -351.158746
Enthalpy at 298.15 K (Hartree): -351.157802
Free energy at 298.15 K (Hartree): -351.200297
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -2223.1087647681
Atomization energy at 298.15 K (kcal/mol): -2238.0441064771
Atomization enthalpy at 298.15 K (kcal/mol): -2251.084998515
Atomization free energy at 298.15 K (kcal/mol): -2067.934574194