Molecule SMILES: CC12CC(C1)CCC=C2
Rotational constants A, B, C (GHz): 2.63892, 1.62378, 1.23463
Dipole moment mu (Debye): 0.3027
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1125.4926
Zero-point vibrational energy (Hartree): 0.20824
Internal energy at 0 K (Hartree): -351.160395
Internal energy at 298.15 K (Hartree): -351.15224
Enthalpy at 298.15 K (Hartree): -351.151296
Free energy at 298.15 K (Hartree): -351.192332
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -2218.636508125
Atomization energy at 298.15 K (kcal/mol): -2233.9615329231
Atomization enthalpy at 298.15 K (kcal/mol): -2247.002424961
Atomization free energy at 298.15 K (kcal/mol): -2062.9364650091