Molecule SMILES: CCC12CC1CC(C)=C2
Rotational constants A, B, C (GHz): 3.00093, 1.13989, 0.93835
Dipole moment mu (Debye): 0.261
Isotropic polarizability alpha (Bohr^3): 92.56
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1380.729
Zero-point vibrational energy (Hartree): 0.205677
Internal energy at 0 K (Hartree): -351.171338
Internal energy at 298.15 K (Hartree): -351.162004
Enthalpy at 298.15 K (Hartree): -351.16106
Free energy at 298.15 K (Hartree): -351.205132
Heat capacity at 298.15 K (cal/mol K): 36.232
Atomization energy at 0 K (kcal/mol): -2225.503339112
Atomization energy at 298.15 K (kcal/mol): -2240.0885307991
Atomization enthalpy at 298.15 K (kcal/mol): -2253.129422837
Atomization free energy at 298.15 K (kcal/mol): -2070.9685802091