Molecule SMILES: CCC12C3CC1CC23
Rotational constants A, B, C (GHz): 3.81744, 1.70709, 1.57477
Dipole moment mu (Debye): 0.4773
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 934.3559
Zero-point vibrational energy (Hartree): 0.17846
Internal energy at 0 K (Hartree): -311.826482
Internal energy at 298.15 K (Hartree): -311.81913
Enthalpy at 298.15 K (Hartree): -311.818186
Free energy at 298.15 K (Hartree): -311.85804
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1913.29376627
Atomization energy at 298.15 K (kcal/mol): -1926.456395054
Atomization enthalpy at 298.15 K (kcal/mol): -1937.718926586
Atomization free energy at 298.15 K (kcal/mol): -1779.8539774201