Molecule SMILES: CCC(C)C
Rotational constants A, B, C (GHz): 7.26511, 3.32874, 2.54491
Dipole moment mu (Debye): 0.0618
Isotropic polarizability alpha (Bohr^3): 56.26
HOMO energy (Hartree): -0.3085
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3934
Electronic spatial extent r2 (Bohr^2): 565.8412
Zero-point vibrational energy (Hartree): 0.159632
Internal energy at 0 K (Hartree): -197.629387
Internal energy at 298.15 K (Hartree): -197.622325
Enthalpy at 298.15 K (Hartree): -197.621381
Free energy at 298.15 K (Hartree): -197.659365
Heat capacity at 298.15 K (cal/mol K): 25.169
Atomization energy at 0 K (kcal/mol): -1501.159032759
Atomization energy at 298.15 K (kcal/mol): -1511.836098394
Atomization enthalpy at 298.15 K (kcal/mol): -1521.321524438
Atomization free energy at 298.15 K (kcal/mol): -1394.109134904