Molecule SMILES: CC12CC3CC1CC23
Rotational constants A, B, C (GHz): 3.2066, 2.48862, 1.99648
Dipole moment mu (Debye): 0.1538
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.356
Electronic spatial extent r2 (Bohr^2): 795.4911
Zero-point vibrational energy (Hartree): 0.179913
Internal energy at 0 K (Hartree): -311.846319
Internal energy at 298.15 K (Hartree): -311.839871
Enthalpy at 298.15 K (Hartree): -311.838927
Free energy at 298.15 K (Hartree): -311.876272
Heat capacity at 298.15 K (cal/mol K): 27.542
Atomization energy at 0 K (kcal/mol): -1925.741662303
Atomization energy at 298.15 K (kcal/mol): -1939.4715592231
Atomization enthalpy at 298.15 K (kcal/mol): -1950.734090755
Atomization free energy at 298.15 K (kcal/mol): -1791.294721508