Molecule SMILES: CC1(C=CCC12CC2)C
Rotational constants A, B, C (GHz): 2.03453, 1.81049, 1.34793
Dipole moment mu (Debye): 0.086
Isotropic polarizability alpha (Bohr^3): 89.95
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1111.7285
Zero-point vibrational energy (Hartree): 0.205641
Internal energy at 0 K (Hartree): -351.16017
Internal energy at 298.15 K (Hartree): -351.151201
Enthalpy at 298.15 K (Hartree): -351.150257
Free energy at 298.15 K (Hartree): -351.193172
Heat capacity at 298.15 K (cal/mol K): 36.335
Atomization energy at 0 K (kcal/mol): -2218.4953186
Atomization energy at 298.15 K (kcal/mol): -2233.3095510721
Atomization enthalpy at 298.15 K (kcal/mol): -2246.35044311
Atomization free energy at 298.15 K (kcal/mol): -2063.4635725691