Molecule SMILES: CC12C3C1C1C=C2CC31
Rotational constants A, B, C (GHz): 2.96929, 1.97769, 1.84228
Dipole moment mu (Debye): 1.2093
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1193
Electronic spatial extent r2 (Bohr^2): 873.388
Zero-point vibrational energy (Hartree): 0.159875
Internal energy at 0 K (Hartree): -348.611548
Internal energy at 298.15 K (Hartree): -348.604769
Enthalpy at 298.15 K (Hartree): -348.603825
Free energy at 298.15 K (Hartree): -348.642018
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1874.9153158301
Atomization energy at 298.15 K (kcal/mol): -1887.5495820361
Atomization enthalpy at 298.15 K (kcal/mol): -1898.218490054
Atomization free energy at 298.15 K (kcal/mol): -1745.0366405551