Molecule SMILES: CC12CC3CC1C23
Rotational constants A, B, C (GHz): 5.23866, 2.73732, 2.35937
Dipole moment mu (Debye): 0.2939
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.1023
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 648.6045
Zero-point vibrational energy (Hartree): 0.149749
Internal energy at 0 K (Hartree): -272.537685
Internal energy at 298.15 K (Hartree): -272.531719
Enthalpy at 298.15 K (Hartree): -272.530775
Free energy at 298.15 K (Hartree): -272.566905
Heat capacity at 298.15 K (cal/mol K): 24.285
Atomization energy at 0 K (kcal/mol): -1636.261720459
Atomization energy at 298.15 K (kcal/mol): -1647.6277909761
Atomization enthalpy at 298.15 K (kcal/mol): -1657.111962002
Atomization free energy at 298.15 K (kcal/mol): -1523.8528957441