Molecule SMILES: CC12C3CC1C=CC2C3
Rotational constants A, B, C (GHz): 2.1738, 1.88252, 1.87198
Dipole moment mu (Debye): 0.2384
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 961.4369
Zero-point vibrational energy (Hartree): 0.184853
Internal energy at 0 K (Hartree): -349.948189
Internal energy at 298.15 K (Hartree): -349.940814
Enthalpy at 298.15 K (Hartree): -349.93987
Free energy at 298.15 K (Hartree): -349.97937
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -2085.8179531851
Atomization energy at 298.15 K (kcal/mol): -2099.8553295151
Atomization enthalpy at 298.15 K (kcal/mol): -2111.710229543
Atomization free energy at 298.15 K (kcal/mol): -1943.0144750371