Molecule SMILES: CC12CC3(C)C=CC1C23
Rotational constants A, B, C (GHz): 2.74091, 1.69927, 1.30578
Dipole moment mu (Debye): 0.4776
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1068.4912
Zero-point vibrational energy (Hartree): 0.182854
Internal energy at 0 K (Hartree): -349.940084
Internal energy at 298.15 K (Hartree): -349.932048
Enthalpy at 298.15 K (Hartree): -349.931104
Free energy at 298.15 K (Hartree): -349.971789
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -2080.7319927401
Atomization energy at 298.15 K (kcal/mol): -2094.3545856211
Atomization enthalpy at 298.15 K (kcal/mol): -2106.209485649
Atomization free energy at 298.15 K (kcal/mol): -1938.2573293081