Molecule SMILES: CCC12C3C1C1C3CC21
Rotational constants A, B, C (GHz): 3.15391, 1.55687, 1.34634
Dipole moment mu (Debye): 0.1897
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1053.0816
Zero-point vibrational energy (Hartree): 0.183859
Internal energy at 0 K (Hartree): -349.888586
Internal energy at 298.15 K (Hartree): -349.881074
Enthalpy at 298.15 K (Hartree): -349.88013
Free energy at 298.15 K (Hartree): -349.92051
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -2048.416534258
Atomization energy at 298.15 K (kcal/mol): -2062.3679418551
Atomization enthalpy at 298.15 K (kcal/mol): -2074.222841883
Atomization free energy at 298.15 K (kcal/mol): -1906.079295297