Molecule SMILES: CC1=CC2C3CC(C1)C23
Rotational constants A, B, C (GHz): 3.2663, 1.4878, 1.26453
Dipole moment mu (Debye): 0.3529
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1086.8614
Zero-point vibrational energy (Hartree): 0.185172
Internal energy at 0 K (Hartree): -349.950693
Internal energy at 298.15 K (Hartree): -349.943243
Enthalpy at 298.15 K (Hartree): -349.942299
Free energy at 298.15 K (Hartree): -349.982126
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -2087.389235721
Atomization energy at 298.15 K (kcal/mol): -2101.3795488761
Atomization enthalpy at 298.15 K (kcal/mol): -2113.234448904
Atomization free energy at 298.15 K (kcal/mol): -1944.7438898411