Molecule SMILES: Cc1c(con1)C2CC2
Rotational constants A, B, C (GHz): 2.89194, 1.31892, 0.96625
Dipole moment mu (Debye): 3.3063
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1221.6674
Zero-point vibrational energy (Hartree): 0.147999
Internal energy at 0 K (Hartree): -401.939305
Internal energy at 298.15 K (Hartree): -401.930988
Enthalpy at 298.15 K (Hartree): -401.930043
Free energy at 298.15 K (Hartree): -401.972992
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1795.305759036
Atomization energy at 298.15 K (kcal/mol): -1806.085108638
Atomization enthalpy at 298.15 K (kcal/mol): -1816.160393142
Atomization free energy at 298.15 K (kcal/mol): -1673.567130509