Molecule SMILES: CC12CC3CC1C3C=C2
Rotational constants A, B, C (GHz): 2.4766, 2.13725, 1.59803
Dipole moment mu (Debye): 0.1608
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 946.1056
Zero-point vibrational energy (Hartree): 0.185713
Internal energy at 0 K (Hartree): -349.952499
Internal energy at 298.15 K (Hartree): -349.945581
Enthalpy at 298.15 K (Hartree): -349.944636
Free energy at 298.15 K (Hartree): -349.983109
Heat capacity at 298.15 K (cal/mol K): 30.233
Atomization energy at 0 K (kcal/mol): -2088.522516975
Atomization energy at 298.15 K (kcal/mol): -2102.8466649181
Atomization enthalpy at 298.15 K (kcal/mol): -2114.700937437
Atomization free energy at 298.15 K (kcal/mol): -1945.3607311881