Molecule SMILES: CC12CC3C1CC=CC23
Rotational constants A, B, C (GHz): 2.6279, 1.68526, 1.58899
Dipole moment mu (Debye): 0.2844
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1000.3266
Zero-point vibrational energy (Hartree): 0.184953
Internal energy at 0 K (Hartree): -349.931918
Internal energy at 298.15 K (Hartree): -349.924528
Enthalpy at 298.15 K (Hartree): -349.923584
Free energy at 298.15 K (Hartree): -349.963172
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -2075.607754246
Atomization energy at 298.15 K (kcal/mol): -2089.6357179411
Atomization enthalpy at 298.15 K (kcal/mol): -2101.490617969
Atomization free energy at 298.15 K (kcal/mol): -1932.850084255