Molecule SMILES: C1C2CC1CC=CC2
Rotational constants A, B, C (GHz): 2.8248, 2.54701, 1.73623
Dipole moment mu (Debye): 0.2075
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 843.1304
Zero-point vibrational energy (Hartree): 0.180654
Internal energy at 0 K (Hartree): -311.875313
Internal energy at 298.15 K (Hartree): -311.868677
Enthalpy at 298.15 K (Hartree): -311.867733
Free energy at 298.15 K (Hartree): -311.90562
Heat capacity at 298.15 K (cal/mol K): 27.634
Atomization energy at 0 K (kcal/mol): -1943.935658249
Atomization energy at 298.15 K (kcal/mol): -1957.547583477
Atomization enthalpy at 298.15 K (kcal/mol): -1968.810115009
Atomization free energy at 298.15 K (kcal/mol): -1809.71085564