Molecule SMILES: CCC12C3C4C1C4(C)C23
Rotational constants A, B, C (GHz): 4.02826, 1.11997, 1.1162
Dipole moment mu (Debye): 0.168
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1240.4164
Zero-point vibrational energy (Hartree): 0.181084
Internal energy at 0 K (Hartree): -349.857693
Internal energy at 298.15 K (Hartree): -349.849051
Enthalpy at 298.15 K (Hartree): -349.848107
Free energy at 298.15 K (Hartree): -349.89074
Heat capacity at 298.15 K (cal/mol K): 33.829
Atomization energy at 0 K (kcal/mol): -2029.030898721
Atomization energy at 298.15 K (kcal/mol): -2042.2732211481
Atomization enthalpy at 298.15 K (kcal/mol): -2054.128121176
Atomization free energy at 298.15 K (kcal/mol): -1887.3983523671