Molecule SMILES: OC12CC3C1CC=CC23
Rotational constants A, B, C (GHz): 2.71168, 1.69244, 1.616
Dipole moment mu (Debye): 1.0356
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 954.2103
Zero-point vibrational energy (Hartree): 0.161533
Internal energy at 0 K (Hartree): -385.859061
Internal energy at 298.15 K (Hartree): -385.85198
Enthalpy at 298.15 K (Hartree): -385.851036
Free energy at 298.15 K (Hartree): -385.890026
Heat capacity at 298.15 K (cal/mol K): 29.728
Atomization energy at 0 K (kcal/mol): -1893.556098184
Atomization energy at 298.15 K (kcal/mol): -1906.0002291631
Atomization enthalpy at 298.15 K (kcal/mol): -1916.669137181
Atomization free energy at 298.15 K (kcal/mol): -1763.732016192