Molecule SMILES: CCC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.19014, 1.53406, 1.27633
Dipole moment mu (Debye): 0.2514
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1026.6961
Zero-point vibrational energy (Hartree): 0.178484
Internal energy at 0 K (Hartree): -311.870444
Internal energy at 298.15 K (Hartree): -311.862833
Enthalpy at 298.15 K (Hartree): -311.861888
Free energy at 298.15 K (Hartree): -311.902261
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1940.8803169281
Atomization energy at 298.15 K (kcal/mol): -1953.8804208811
Atomization enthalpy at 298.15 K (kcal/mol): -1965.142324904
Atomization free energy at 298.15 K (kcal/mol): -1807.6030529091