Molecule SMILES: CC1C=C(C)C2CC12
Rotational constants A, B, C (GHz): 3.41066, 1.81352, 1.37112
Dipole moment mu (Debye): 0.2817
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 985.3282
Zero-point vibrational energy (Hartree): 0.177747
Internal energy at 0 K (Hartree): -311.879246
Internal energy at 298.15 K (Hartree): -311.871387
Enthalpy at 298.15 K (Hartree): -311.870443
Free energy at 298.15 K (Hartree): -311.910894
Heat capacity at 298.15 K (cal/mol K): 30.884
Atomization energy at 0 K (kcal/mol): -1946.4036511461
Atomization energy at 298.15 K (kcal/mol): -1959.2481328671
Atomization enthalpy at 298.15 K (kcal/mol): -1970.510664399
Atomization free energy at 298.15 K (kcal/mol): -1813.020338106