Molecule SMILES: CCC(C)C1OC2CC12
Rotational constants A, B, C (GHz): 3.18083, 1.01203, 0.89126
Dipole moment mu (Debye): 1.5041
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1432.6826
Zero-point vibrational energy (Hartree): 0.204728
Internal energy at 0 K (Hartree): -388.2551
Internal energy at 298.15 K (Hartree): -388.245497
Enthalpy at 298.15 K (Hartree): -388.244553
Free energy at 298.15 K (Hartree): -388.28973
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -2141.3888952071
Atomization energy at 298.15 K (kcal/mol): -2155.8046594641
Atomization enthalpy at 298.15 K (kcal/mol): -2168.845551502
Atomization free energy at 298.15 K (kcal/mol): -1987.1227101561